2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 627422
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C(CC(=O)O)COCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H23NO4/c1-21-16-8-13-4-2-3-12(13)7-14(16)10-18-5-6-22-11-15(18)9-17(19)20/h7-8,15H,2-6,9-11H2,1H3,(H,19,20)
• InChIKey: MWKYIUXNJZBLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3004642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2512913
• LogD (pH = 7.4): -0.7149303
• Log P: -0.24679165
• 摩尔折射率: 83.4738 cm^3
• 极化性: 32.388367 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.17
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5