N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide

• ChemBase编号: 435603
• 分子式: C25H32N2O5S
• 平均质量: 472.59698
• 单一同位素质量: 472.20319313
• SMILES: N(C(=O)C1CC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)C2CC2)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C25H32N2O5S/c1-30-21-13-18(14-22(31-2)23(21)32-11-8-17-9-12-33-16-17)15-27(25(29)19-6-7-19)20-5-3-4-10-26-24(20)28/h9,12-14,16,19-20H,3-8,10-11,15H2,1-2H3,(H,26,28)/t20-/m0/s1
• InChIKey: UFTWBWZQHRIQKQ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7394705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1989346
• LogD (pH = 7.4): 3.1989346
• Log P: 3.1989348
• 摩尔折射率: 126.8249 cm^3
• 极化性: 49.141003 Å^3
• 极化表面积: 77.1 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: 2.95
• LOG S: -4.19
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8