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

• ChemBase编号: 678218
• 分子式: C31H38N4O5S
• 平均质量: 578.72222
• 单一同位素质量: 578.25629134
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)N1CCOCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H38N4O5S/c1-22-29(41-21-33-22)12-16-40-27-11-6-23(19-28(27)38-2)20-35(26-5-3-4-13-32-30(26)36)31(37)24-7-9-25(10-8-24)34-14-17-39-18-15-34/h6-11,19,21,26H,3-5,12-18,20H2,1-2H3,(H,32,36)/t26-/m0/s1
• InChIKey: SPWQIFLXBOILOM-SANMLTNESA-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)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-(4-morpholinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.679787
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4614317
• LogD (pH = 7.4): 3.462672
• Log P: 3.4626882
• 摩尔折射率: 159.7247 cm^3
• 极化性: 60.550674 Å^3
• 极化表面积: 93.23 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: 3.81
• LOG S: -5.86
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 9