N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 594394
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2c(no1)cccc2)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1onc2c1cccc2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H17N3O2/c1-21(12-13-22-11-10-14-6-2-5-9-17(14)22)19(23)18-15-7-3-4-8-16(15)20-24-18/h2-11H,12-13H2,1H3
• InChIKey: XOWBZUINEJABHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2,1-benzoxazole-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0552707
• LogD (pH = 7.4): 3.0552707
• Log P: 3.0552707
• 摩尔折射率: 92.3997 cm^3
• 极化性: 37.030983 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.53
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4