2-({3-[(2-methylpropyl)(thiophen-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 430461
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N(C(=O)c1cc(NCC(=O)O)ccc1)(Cc1sccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)NCC(=O)O)Cc1cccs1)C
• InChI: InChI=1S/C18H22N2O3S/c1-13(2)11-20(12-16-7-4-8-24-16)18(23)14-5-3-6-15(9-14)19-10-17(21)22/h3-9,13,19H,10-12H2,1-2H3,(H,21,22)
• InChIKey: ACUDGWUDBSXUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2-methylpropyl)(thiophen-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(2-methylpropyl)(thiophen-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[isobutyl(2-thienylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3123431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2984527
• LogD (pH = 7.4): -0.1795961
• Log P: 2.3692417
• 摩尔折射率: 96.4549 cm^3
• 极化性: 35.97029 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8