3-[({1-[ethyl(methyl)amino]cyclohexyl}methyl)carbamoyl]-5-methoxybenzoic acid

• ChemBase编号: 535850
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCC1(CCCCC1)N(CC)C
• InChI: InChI=1S/C19H28N2O4/c1-4-21(2)19(8-6-5-7-9-19)13-20-17(22)14-10-15(18(23)24)12-16(11-14)25-3/h10-12H,4-9,13H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: RWIXRYJRLLRLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[ethyl(methyl)amino]cyclohexyl}methyl)carbamoyl]-5-methoxybenzoic acid
• IUPAC传统名: 3-[({1-[ethyl(methyl)amino]cyclohexyl}methyl)carbamoyl]-5-methoxybenzoic acid
• 别名: 3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6471872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08975674
• LogD (pH = 7.4): -0.086361125
• Log P: -0.08550674
• 摩尔折射率: 97.424 cm^3
• 极化性: 37.229546 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7