N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide

• ChemBase编号: 562745
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1onc(c1)CC)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1onc(c1)CC)C
• InChI: InChI=1S/C20H26N4O2/c1-5-14-12-15(26-22-14)13-23(4)20(25)17(6-2)24-18-11-9-8-10-16(18)21-19(24)7-3/h8-12,17H,5-7,13H2,1-4H3
• InChIKey: AQGNJPNXADVPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methylbutanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[(3-ethyl-5-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): 2.8172607
• LogD (pH = 7.4): 3.3427413
• Log P: 3.3573859
• 摩尔折射率: 100.8014 cm^3
• 极化性: 39.678795 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: 3.3
• LOG S: -4.6
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7