4-(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: 608755
• 分子式: C33H34FN3O4S
• 平均质量: 587.7041632
• 单一同位素质量: 587.2254058
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)F)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)c1ccc(cc1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H34FN3O4S/c1-22-31(42-21-36-22)16-18-41-29-15-6-23(19-30(29)40-2)20-37(28-5-3-4-17-35-32(28)38)33(39)26-9-7-24(8-10-26)25-11-13-27(34)14-12-25/h6-15,19,21,28H,3-5,16-18,20H2,1-2H3,(H,35,38)/t28-/m0/s1
• InChIKey: REQVLAIWGXATFZ-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: 4-(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: 4-(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]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 13.804153
• 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: 62.642437 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: -7.74
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9