2-({2-[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 698285
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC1c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c22-18(23)12-20-16-10-4-3-9-15(16)19(24)21-17-11-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-10,17,20H,5,7,11-12H2,(H,21,24)(H,22,23)
• InChIKey: ADKNJWOFIBHPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl}amino)acetic acid
• 别名: ({2-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): 1.691613
• LogD (pH = 7.4): 0.115695454
• Log P: 3.3615897
• 摩尔折射率: 93.1059 cm^3
• 极化性: 34.648712 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.833808
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 3.51
• LOG S: -4.57
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3