3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 532281
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(cc(no1)C1CC1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1onc(c1)C1CC1)C
• InChI: InChI=1S/C20H23N3O2/c1-4-16-12(3)15-8-11(2)7-14(19(15)22-16)10-21-20(24)18-9-17(23-25-18)13-5-6-13/h7-9,13,22H,4-6,10H2,1-3H3,(H,21,24)
• InChIKey: PRXJFHFFCYITNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.411933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8154356
• LogD (pH = 7.4): 3.8153992
• Log P: 3.8154366
• 摩尔折射率: 98.7985 cm^3
• 极化性: 37.630352 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.5
• LOG S: -4.64
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5