2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 672195
• 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(CCCN1CCOCC1)CC)O
• Canonical SMILES: CCN(C(c1ccc(cc1)OC(C)C)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c1-4-22(11-5-10-21-12-14-25-15-13-21)19(20(23)24)17-6-8-18(9-7-17)26-16(2)3/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,23,24)
• InChIKey: KSUJCXLPZIBZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: {ethyl[3-(morpholin-4-yl)propyl]amino}(4-isopropoxyphenyl)acetic acid
• 别名: [ethyl(3-morpholin-4-ylpropyl)amino](4-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5745928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75113976
• LogD (pH = 7.4): -0.30413628
• Log P: -0.2988088
• 摩尔折射率: 102.7688 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: 1.65
• LOG S: -5.33
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10