2-({2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopentyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 573362
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(C1CCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O5/c25-21(26)12-23-18-8-4-3-7-17(18)22(27)24(16-5-1-2-6-16)13-15-9-10-19-20(11-15)29-14-28-19/h3-4,7-11,16,23H,1-2,5-6,12-14H2,(H,25,26)
• InChIKey: YEQYBHPSGFDACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopentyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopentyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[(1,3-benzodioxol-5-ylmethyl)(cyclopentyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8366842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9072865
• LogD (pH = 7.4): 0.32975966
• Log P: 3.574408
• 摩尔折射率: 108.0009 cm^3
• 极化性: 40.904274 Å^3
• 极化表面积: 88.1 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: 3.35
• LOG S: -4.95
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7