N-(5-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)carbamoyl]amino}-2-methoxyphenyl)acetamide

• ChemBase编号: 746358
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)OC)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)Nc1ccc(c(c1)NC(=O)C)OC)C
• InChI: InChI=1S/C20H32N4O3/c1-5-24(3)20(11-7-6-8-12-20)14-21-19(26)23-16-9-10-18(27-4)17(13-16)22-15(2)25/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,22,25)(H2,21,23,26)
• InChIKey: ZDPWFGRIBANYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)carbamoyl]amino}-2-methoxyphenyl)acetamide
• IUPAC传统名: N-(5-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)carbamoyl]amino}-2-methoxyphenyl)acetamide
• 别名: N-[5-({[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]carbonyl}amino)-2-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.418578
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1521596
• LogD (pH = 7.4): -0.052956045
• Log P: 2.2796175
• 摩尔折射率: 109.4921 cm^3
• 极化性: 41.11748 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7