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

• ChemBase编号: 769711
• 分子式: C32H40N4O4S
• 平均质量: 576.7494
• 单一同位素质量: 576.27702678
• SMILES: N(C(=O)c1ccc(N2CCCCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)N1CCCCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H40N4O4S/c1-23-30(41-22-34-23)15-19-40-28-14-9-24(20-29(28)39-2)21-36(27-8-4-5-16-33-31(27)37)32(38)25-10-12-26(13-11-25)35-17-6-3-7-18-35/h9-14,20,22,27H,3-8,15-19,21H2,1-2H3,(H,33,37)/t27-/m0/s1
• InChIKey: WVMYGCXMISDSIM-MHZLTWQESA-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]-4-(piperidin-1-yl)benzamide
• 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]-4-(piperidin-1-yl)benzamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-(1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.680931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5160494
• LogD (pH = 7.4): 4.5313563
• Log P: 4.5315547
• 摩尔折射率: 162.7922 cm^3
• 极化性: 61.67694 Å^3
• 极化表面积: 84.0 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: 5.35
• LOG S: -7.15
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9