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

• ChemBase编号: 405801
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: N(C(=O)Cc1cscc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN([C@H]1CCCCNC1=O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C27H31N3O4S/c1-33-25-16-20(8-9-24(25)34-14-10-22-6-2-4-12-28-22)18-30(23-7-3-5-13-29-27(23)32)26(31)17-21-11-15-35-19-21/h2,4,6,8-9,11-12,15-16,19,23H,3,5,7,10,13-14,17-18H2,1H3,(H,29,32)/t23-/m0/s1
• InChIKey: QPJIHHVEJKOSIY-QHCPKHFHSA-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]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.79195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.035353
• LogD (pH = 7.4): 3.220291
• Log P: 3.2233007
• 摩尔折射率: 134.9497 cm^3
• 极化性: 52.339542 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.18
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9