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

• ChemBase编号: 747956
• 分子式: C33H34FN3O4S
• 平均质量: 587.7041632
• 单一同位素质量: 587.2254058
• SMILES: N(C(=O)c1cc(c2ccc(cc2)F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc(c1)c1ccc(cc1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H34FN3O4S/c1-22-31(42-21-36-22)15-17-41-29-14-9-23(18-30(29)40-2)20-37(28-8-3-4-16-35-32(28)38)33(39)26-7-5-6-25(19-26)24-10-12-27(34)13-11-24/h5-7,9-14,18-19,21,28H,3-4,8,15-17,20H2,1-2H3,(H,35,38)/t28-/m0/s1
• InChIKey: KEVPPPYAKPRASY-NDEPHWFRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.361817
• LogD (pH = 7.4): 5.363056
• Log P: 5.363072
• 摩尔折射率: 161.5742 cm^3
• 极化性: 62.642345 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 5.73
• LOG S: -7.76
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9