2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)butanamide

• ChemBase编号: 742784
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1nocc1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-15(18(23)21(3)12-13-10-11-24-20-13)22-16-9-7-6-8-14(16)19-17(22)5-2/h6-11,15H,4-5,12H2,1-3H3
• InChIKey: BLOCFJABUWPNCE-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-(1,2-oxazol-3-ylmethyl)butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(3-isoxazolylmethyl)-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1468284
• LogD (pH = 7.4): 2.672306
• Log P: 2.6869504
• 摩尔折射率: 91.1833 cm^3
• 极化性: 36.074806 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6