2-(3,4-dimethoxyphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 441786
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c1(C(C(=O)O)N(CCN2CCOCC2)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N(CCN1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C17H26N2O5/c1-18(6-7-19-8-10-24-11-9-19)16(17(20)21)13-4-5-14(22-2)15(12-13)23-3/h4-5,12,16H,6-11H2,1-3H3,(H,20,21)
• InChIKey: NSGAVDNYRCGMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (3,4-dimethoxyphenyl)({methyl[2-(morpholin-4-yl)ethyl]amino})acetic acid
• 别名: (3,4-dimethoxyphenyl)[methyl(2-morpholin-4-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1252495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6457187
• LogD (pH = 7.4): -1.6472734
• Log P: -1.6419979
• 摩尔折射率: 90.4506 cm^3
• 极化性: 35.49013 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.9
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8