N'-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N,N-dimethyl-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase编号: 542521
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)CCC(=O)N(C)C)Cc1ccccn1
• InChI: InChI=1S/C27H37N3O4/c1-29(2)26(31)15-16-27(32)30(20-22-10-8-9-17-28-22)19-21-13-14-24(25(18-21)33-3)34-23-11-6-4-5-7-12-23/h8-10,13-14,17-18,23H,4-7,11-12,15-16,19-20H2,1-3H3
• InChIKey: ODPCTFKSBKODCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N,N-dimethyl-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC传统名: N'-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N,N-dimethyl-N'-(pyridin-2-ylmethyl)succinamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N',N'-dimethyl-N-(2-pyridinylmethyl)succinamide

理论计算性质

JChem

• Log P: 3.1235785
• 摩尔折射率: 131.8559 cm^3
• 极化性: 51.525272 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.105906
• LogD (pH = 7.4): 3.123351

Provided by Chembridge

• Log P: 3.39
• LOG S: -4.85
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0