2-({3-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 741287
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N(C(=O)c1cc(NCC(=O)O)ccc1)(C(C1CC1)C1CC1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C17H22N2O3/c1-19(16(11-5-6-11)12-7-8-12)17(22)13-3-2-4-14(9-13)18-10-15(20)21/h2-4,9,11-12,16,18H,5-8,10H2,1H3,(H,20,21)
• InChIKey: NOBVOUYGVQNZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[dicyclopropylmethyl(methyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[(dicyclopropylmethyl)(methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3621254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.105351456
• LogD (pH = 7.4): -1.4085791
• Log P: 1.1456668
• 摩尔折射率: 84.7624 cm^3
• 极化性: 31.787767 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7