2-cyclopropyl-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide

• ChemBase编号: 562634
• 分子式: C33H36N4O4S
• 平均质量: 584.72834
• 单一同位素质量: 584.24572665
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1cc(nc2c1cccc2)C1CC1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cc(nc2c1cccc2)C1CC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H36N4O4S/c1-21-31(42-20-35-21)14-16-41-29-13-10-22(17-30(29)40-2)19-37(28-9-5-6-15-34-32(28)38)33(39)25-18-27(23-11-12-23)36-26-8-4-3-7-24(25)26/h3-4,7-8,10,13,17-18,20,23,28H,5-6,9,11-12,14-16,19H2,1-2H3,(H,34,38)/t28-/m0/s1
• InChIKey: NPECFHFKHZAQAG-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
• 别名: 2-cyclopropyl-N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.858761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.639307
• LogD (pH = 7.4): 4.641932
• Log P: 4.641966
• 摩尔折射率: 162.1336 cm^3
• 极化性: 63.380756 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.91
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9