N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 816846
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)c1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C27H32N2O3S/c1-20-14-16-33-26(20)27(30)29(19-22-9-7-8-15-28-22)18-21-12-13-24(25(17-21)31-2)32-23-10-5-3-4-6-11-23/h7-9,12-17,23H,3-6,10-11,18-19H2,1-2H3
• InChIKey: JPTAPSGYLRUWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-3-methyl-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9211245
• LogD (pH = 7.4): 5.938556
• Log P: 5.938783
• 摩尔折射率: 131.9486 cm^3
• 极化性: 50.90867 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.68
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7