N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 413234
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N(C(=O)C1CC=CCC1)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCC=CC1)Cc1cccnc1
• InChI: InChI=1S/C21H24N2O2/c1-25-20-12-6-5-11-19(20)16-23(15-17-8-7-13-22-14-17)21(24)18-9-3-2-4-10-18/h2-3,5-8,11-14,18H,4,9-10,15-16H2,1H3
• InChIKey: XXTGZJNQGBCJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1699843
• LogD (pH = 7.4): 3.2412374
• Log P: 3.2422469
• 摩尔折射率: 100.1096 cm^3
• 极化性: 38.35457 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6