2-({2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 525043
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H20N2O4/c22-18(23)12-20-16-8-4-3-7-15(16)19(24)21-11-17-14-6-2-1-5-13(14)9-10-25-17/h1-8,17,20H,9-12H2,(H,21,24)(H,22,23)
• InChIKey: YSTNWYDQRBETCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7857354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.709192
• LogD (pH = 7.4): -0.84263635
• Log P: 2.4254768
• 摩尔折射率: 94.9474 cm^3
• 极化性: 35.35555 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6