N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 326021
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCCc1c(onc1C)C)C
• Canonical SMILES: Cc1onc(c1CCCNC(=O)c1cc2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-12-7-5-8-15-11-17(22(4)18(12)15)19(23)20-10-6-9-16-13(2)21-24-14(16)3/h5,7-8,11H,6,9-10H2,1-4H3,(H,20,23)
• InChIKey: VGIIQXPSVSHUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.105022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9565482
• LogD (pH = 7.4): 2.9566019
• Log P: 2.9566026
• 摩尔折射率: 96.0868 cm^3
• 极化性: 36.519352 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5