2-{methyl[4-(morpholin-4-yl)butyl]amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 689666
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C(=O)(C(c1ccc(OC(C)C)cc1)N(CCCCN1CCOCC1)C)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(=O)O)N(CCCCN1CCOCC1)C)C
• InChI: InChI=1S/C20H32N2O4/c1-16(2)26-18-8-6-17(7-9-18)19(20(23)24)21(3)10-4-5-11-22-12-14-25-15-13-22/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,23,24)
• InChIKey: BAXGFZLVWUMVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5010214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8090752
• LogD (pH = 7.4): -0.33568153
• Log P: -0.18311904
• 摩尔折射率: 102.6648 cm^3
• 极化性: 40.30892 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.54
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10