3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 384859
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22N2O4/c1-13-7-8-17-15(9-13)16(20(22-17)21(24)25)11-23(2)10-14-12-26-18-5-3-4-6-19(18)27-14/h3-9,14,22H,10-12H2,1-2H3,(H,24,25)
• InChIKey: GLWGCXCCCYCBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2614603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7477325
• LogD (pH = 7.4): 0.73040956
• Log P: 0.7486008
• 摩尔折射率: 102.5787 cm^3
• 极化性: 40.578796 Å^3
• 极化表面积: 74.79 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: 2
• Log P: 4.14
• LOG S: -5.41
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 5