N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 473049
• 分子式: C31H33N5O4
• 平均质量: 539.62482
• 单一同位素质量: 539.25325456
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)n1cccn1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H33N5O4/c1-39-29-21-23(9-14-28(29)40-20-15-25-7-2-4-16-32-25)22-35(27-8-3-5-17-33-30(27)37)31(38)24-10-12-26(13-11-24)36-19-6-18-34-36/h2,4,6-7,9-14,16,18-19,21,27H,3,5,8,15,17,20,22H2,1H3,(H,33,37)/t27-/m0/s1
• InChIKey: LSHVOCZDWYNZMM-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(pyrazol-1-yl)benzamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.696913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.360507
• LogD (pH = 7.4): 3.5455015
• Log P: 3.5485117
• 摩尔折射率: 152.1542 cm^3
• 极化性: 58.695724 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.55
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9