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

• ChemBase编号: 573270
• 分子式: C30H32N4O4S
• 平均质量: 544.66448
• 单一同位素质量: 544.21442652
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc2c(n1)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H32N4O4S/c1-20-28(39-19-32-20)14-16-38-26-13-10-21(17-27(26)37-2)18-34(25-9-5-6-15-31-29(25)35)30(36)24-12-11-22-7-3-4-8-23(22)33-24/h3-4,7-8,10-13,17,19,25H,5-6,9,14-16,18H2,1-2H3,(H,31,35)/t25-/m0/s1
• InChIKey: IPDCFUFLXIQYOY-VWLOTQADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.115391
• LogD (pH = 7.4): 4.1166334
• Log P: 4.1166496
• 摩尔折射率: 149.7709 cm^3
• 极化性: 58.66765 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.68
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8