2-[cyclopentyl(prop-2-en-1-yl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 646628
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: c1(C(N(C2CCCC2)CC=C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: C=CCN(C(c1cc(C)ccc1OC)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H25NO3/c1-4-11-19(14-7-5-6-8-14)17(18(20)21)15-12-13(2)9-10-16(15)22-3/h4,9-10,12,14,17H,1,5-8,11H2,2-3H3,(H,20,21)
• InChIKey: YPZWNXWCPCNAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(prop-2-en-1-yl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [cyclopentyl(prop-2-en-1-yl)amino](2-methoxy-5-methylphenyl)acetic acid
• 别名: [allyl(cyclopentyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6161238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3173927
• LogD (pH = 7.4): 1.3133847
• Log P: 1.3173263
• 摩尔折射率: 87.5109 cm^3
• 极化性: 34.085533 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7