2-({2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 654790
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O4/c24-19(25)12-22-18-9-2-1-8-17(18)20(26)23(14-16-7-5-11-27-16)13-15-6-3-4-10-21-15/h1-11,22H,12-14H2,(H,24,25)
• InChIKey: DFUKOSSWGOHVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[(2-furylmethyl)(pyridin-2-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7772915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75598997
• LogD (pH = 7.4): -0.8904634
• Log P: 1.6161653
• 摩尔折射率: 100.1452 cm^3
• 极化性: 37.35912 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.06
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 8