2-[3-(cycloheptylcarbamoyl)propanamido]-2-(3-methylphenyl)acetic acid

• ChemBase编号: 527155
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(C(=O)O)(NC(=O)CCC(=O)NC1CCCCCC1)c1cc(ccc1)C
• Canonical SMILES: O=C(NC(c1cccc(c1)C)C(=O)O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H28N2O4/c1-14-7-6-8-15(13-14)19(20(25)26)22-18(24)12-11-17(23)21-16-9-4-2-3-5-10-16/h6-8,13,16,19H,2-5,9-12H2,1H3,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: VCYGRTJLNGFSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cycloheptylcarbamoyl)propanamido]-2-(3-methylphenyl)acetic acid
• IUPAC传统名: [3-(cycloheptylcarbamoyl)propanamido](3-methylphenyl)acetic acid
• 别名: {[4-(cycloheptylamino)-4-oxobutanoyl]amino}(3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6755376
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.78421545
• LogD (pH = 7.4): -0.70850843
• Log P: 2.6066573
• 摩尔折射率: 98.0737 cm^3
• 极化性: 38.247337 Å^3
• 极化表面积: 95.5 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: 3.34
• LOG S: -4.68
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7