2-{4-[3-(2-methyl-1H-indol-1-yl)propanoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 376725
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c1-13-10-14-4-2-3-5-16(14)19(13)7-6-17(21)20-8-9-24-12-15(20)11-18(22)23/h2-5,10,15H,6-9,11-12H2,1H3,(H,22,23)
• InChIKey: SJYNMBQFVSUCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-methyl-1H-indol-1-yl)propanoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[3-(2-methylindol-1-yl)propanoyl]morpholin-3-yl}acetic acid
• 别名: {4-[3-(2-methyl-1H-indol-1-yl)propanoyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2681737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15252216
• LogD (pH = 7.4): -1.5790205
• Log P: 1.4069134
• 摩尔折射率: 89.1192 cm^3
• 极化性: 35.54928 Å^3
• 极化表面积: 71.77 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5