N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 511114
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-15-19(20(23-26-15)17-8-3-2-4-9-17)21(25)22-12-14-24-13-11-16-7-5-6-10-18(16)24/h2-10H,11-14H2,1H3,(H,22,25)
• InChIKey: VNOKFAGMCXOONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5870757
• LogD (pH = 7.4): 3.5943048
• Log P: 3.5943978
• 摩尔折射率: 103.2162 cm^3
• 极化性: 39.166756 Å^3
• 极化表面积: 58.37 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: 2.65
• LOG S: -4.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5