2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}butanamide

• ChemBase编号: 468582
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1noc(c1)C(C)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-6-17(25-18-11-9-8-10-16(18)22-20(25)7-2)21(26)24(5)13-15-12-19(14(3)4)27-23-15/h8-12,14,17H,6-7,13H2,1-5H3
• InChIKey: IWKDVFAVUGZKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylbutanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[(5-isopropyl-3-isoxazolyl)methyl]-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2338843
• LogD (pH = 7.4): 3.7593625
• Log P: 3.774007
• 摩尔折射率: 105.3286 cm^3
• 极化性: 41.523396 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7