2-[(3-hydroxypropyl)(methyl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 478279
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: c1(C(C(=O)O)N(CCCO)C)c(ccc(c1)C)OC
• Canonical SMILES: OCCCN(C(c1cc(C)ccc1OC)C(=O)O)C
• InChI: InChI=1S/C14H21NO4/c1-10-5-6-12(19-3)11(9-10)13(14(17)18)15(2)7-4-8-16/h5-6,9,13,16H,4,7-8H2,1-3H3,(H,17,18)
• InChIKey: DQGBPMNPJHOUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxypropyl)(methyl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [(3-hydroxypropyl)(methyl)amino](2-methoxy-5-methylphenyl)acetic acid
• 别名: [(3-hydroxypropyl)(methyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4519836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3956908
• LogD (pH = 7.4): -1.4108484
• Log P: -1.395625
• 摩尔折射率: 73.0927 cm^3
• 极化性: 28.325893 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7