6-methoxy-N,1-dimethyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 457158
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)16-9-15(25-20-16)11-21(3)19(23)18-8-13-6-7-14(24-5)10-17(13)22(18)4/h6-10,12H,11H2,1-5H3
• InChIKey: RXVFORLDLAVBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,1-dimethyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-6-methoxy-N,1-dimethyl-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): 2.7399156
• LogD (pH = 7.4): 2.739918
• Log P: 2.739918
• 摩尔折射率: 96.9787 cm^3
• 极化性: 37.345528 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5