N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-(morpholin-4-yl)benzamide

• ChemBase编号: 831541
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)c1ccc(cc1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C29H38N2O4/c1-33-27-15-8-22(20-28(27)35-26-6-4-2-3-5-7-26)21-31(25-13-14-25)29(32)23-9-11-24(12-10-23)30-16-18-34-19-17-30/h8-12,15,20,25-26H,2-7,13-14,16-19,21H2,1H3
• InChIKey: JGEBCWBCZTVMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-(morpholin-4-yl)benzamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-4-(4-morpholinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2793145
• LogD (pH = 7.4): 5.279316
• Log P: 5.279316
• 摩尔折射率: 138.7983 cm^3
• 极化性: 53.212433 Å^3
• 极化表面积: 51.24 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: 5.52
• LOG S: -5.17
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7