N-methyl-1-{[(2-methylnaphthalen-1-yl)carbamoyl]amino}cyclohexane-1-carboxamide

• ChemBase编号: 377127
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1c2c(ccc1C)cccc2)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14-10-11-15-8-4-5-9-16(15)17(14)22-19(25)23-20(18(24)21-2)12-6-3-7-13-20/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: WVNHRRNIOIZBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[(2-methylnaphthalen-1-yl)carbamoyl]amino}cyclohexane-1-carboxamide
• IUPAC传统名: N-methyl-1-{[(2-methylnaphthalen-1-yl)carbamoyl]amino}cyclohexane-1-carboxamide
• 别名: N-methyl-1-({[(2-methyl-1-naphthyl)amino]carbonyl}amino)cyclohexanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.904689
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5261192
• LogD (pH = 7.4): 3.526118
• Log P: 3.5261192
• 摩尔折射率: 99.8433 cm^3
• 极化性: 38.989967 Å^3
• 极化表面积: 70.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3
• Log P: 3.21
• LOG S: -4.42
• 极化表面积: 70.23 Å^2