2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 828066
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(C(C(=O)O)N(CCCN2CCOCC2)CC)c(ccc(c1)C)OC
• Canonical SMILES: CCN(C(c1cc(C)ccc1OC)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c1-4-21(9-5-8-20-10-12-25-13-11-20)18(19(22)23)16-14-15(2)6-7-17(16)24-3/h6-7,14,18H,4-5,8-13H2,1-3H3,(H,22,23)
• InChIKey: CAPXISYOLOAPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {ethyl[3-(morpholin-4-yl)propyl]amino}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [ethyl(3-morpholin-4-ylpropyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5759836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9848527
• LogD (pH = 7.4): -0.5642852
• Log P: -0.56547165
• 摩尔折射率: 98.6426 cm^3
• 极化性: 38.392685 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.94
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9