2-({3-[cyclopentyl(prop-2-en-1-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 332286
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N(C1CCCC1)CC=C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NCC(=O)O)C1CCCC1
• InChI: InChI=1S/C17H22N2O3/c1-2-10-19(15-8-3-4-9-15)17(22)13-6-5-7-14(11-13)18-12-16(20)21/h2,5-7,11,15,18H,1,3-4,8-10,12H2,(H,20,21)
• InChIKey: GELDTXOUWNLRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[cyclopentyl(prop-2-en-1-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[cyclopentyl(prop-2-en-1-yl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[allyl(cyclopentyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3406444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51062113
• LogD (pH = 7.4): -0.9717891
• Log P: 1.5949115
• 摩尔折射率: 86.7841 cm^3
• 极化性: 32.264336 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: 2.37
• LOG S: -3.43
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7