N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide

• ChemBase编号: 512554
• 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(Cc1c(onc1C)C)C)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)N(Cc1c(C)noc1C)C)CC)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-6-17(20(25)23(5)12-15-13(3)22-26-14(15)4)24-18-11-9-8-10-16(18)21-19(24)7-2/h8-11,17H,6-7,12H2,1-5H3
• InChIKey: CLYMVIULVJTPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methylbutanamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(2-ethyl-1H-benzimidazol-1-yl)-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3962457
• LogD (pH = 7.4): 2.921765
• Log P: 2.9364102
• 摩尔折射率: 101.4467 cm^3
• 极化性: 39.600536 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: 3.23
• LOG S: -4.54
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6