5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 430489
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O3/c1-22(12-16-15-6-4-5-7-19(15)26-21-16)20(24)18-11-13-10-14(25-3)8-9-17(13)23(18)2/h8-11H,4-7,12H2,1-3H3
• InChIKey: XYIZYIDLKCCCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7428434
• LogD (pH = 7.4): 2.7428443
• Log P: 2.7428443
• 摩尔折射率: 100.2998 cm^3
• 极化性: 38.383766 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4