4-(3,5,7-trimethyl-1H-indole-2-amido)oxane-4-carboxylic acid

• ChemBase编号: 373162
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NC1(C(=O)O)CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-10-8-11(2)14-13(9-10)12(3)15(19-14)16(21)20-18(17(22)23)4-6-24-7-5-18/h8-9,19H,4-7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: CKKJQXFXMKYQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5,7-trimethyl-1H-indole-2-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(3,5,7-trimethyl-1H-indole-2-amido)oxane-4-carboxylic acid
• 别名: 4-{[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.886776
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.65545756
• LogD (pH = 7.4): -0.9464695
• Log P: 2.273906
• 摩尔折射率: 90.7206 cm^3
• 极化性: 35.19191 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3