4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 744754
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C16H21N3O2/c1-10-11(2)18-15-12(4-3-5-13(10)15)8-19-6-7-21-14(9-19)16(17)20/h3-5,14,18H,6-9H2,1-2H3,(H2,17,20)
• InChIKey: MSQKVQLIHUUGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholine-2-carboxamide
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.729429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4414958
• LogD (pH = 7.4): 1.1210945
• Log P: 1.3908838
• 摩尔折射率: 82.6047 cm^3
• 极化性: 32.804592 Å^3
• 极化表面积: 71.35 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: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.01
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3