N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 404210
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cccs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H29N3O4S/c1-32-23-17-19(10-11-22(23)33-15-12-20-7-2-4-13-27-20)18-29(26(31)24-9-6-16-34-24)21-8-3-5-14-28-25(21)30/h2,4,6-7,9-11,13,16-17,21H,3,5,8,12,14-15,18H2,1H3,(H,28,30)/t21-/m0/s1
• InChIKey: CDALSQGVDQJWNB-NRFANRHFSA-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]thiophene-2-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.537919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.187627
• LogD (pH = 7.4): 3.372565
• Log P: 3.3755746
• 摩尔折射率: 130.6824 cm^3
• 极化性: 50.308285 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.35
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8