2-(3-hydroxyphenyl)-2-{methyl[4-(morpholin-4-yl)butyl]amino}acetic acid

• ChemBase编号: 598088
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(C(=O)O)N(CCCCN2CCOCC2)C)cc(O)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)O)C(=O)O)CCCCN1CCOCC1
• InChI: InChI=1S/C17H26N2O4/c1-18(7-2-3-8-19-9-11-23-12-10-19)16(17(21)22)14-5-4-6-15(20)13-14/h4-6,13,16,20H,2-3,7-12H2,1H3,(H,21,22)
• InChIKey: DSPBSANPHITVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-{methyl[4-(morpholin-4-yl)butyl]amino}acetic acid
• IUPAC传统名: (3-hydroxyphenyl)({methyl[4-(morpholin-4-yl)butyl]amino})acetic acid
• 别名: (3-hydroxyphenyl)[methyl(4-morpholin-4-ylbutyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3703115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7250018
• LogD (pH = 7.4): -1.2603381
• Log P: -1.14424
• 摩尔折射率: 89.0151 cm^3
• 极化性: 34.72095 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.21
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8