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

• ChemBase编号: 668132
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1(C(=O)O)CCOCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-10-4-5-11(2)14-13(10)12(3)15(19-14)16(21)20-18(17(22)23)6-8-24-9-7-18/h4-5,19H,6-9H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: UJNAXUOEQPHRRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.035081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7980711
• LogD (pH = 7.4): -0.8646999
• Log P: 2.273906
• 摩尔折射率: 90.7206 cm^3
• 极化性: 35.192265 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