N-(1,1-dioxo-1λ6-thian-4-yl)-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide

• ChemBase编号: 517716
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(C1CCS(=O)(=O)CC1)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-4-16(19(23)21(3)14-10-12-26(24,25)13-11-14)22-17-9-7-6-8-15(17)20-18(22)5-2/h6-9,14,16H,4-5,10-13H2,1-3H3
• InChIKey: SBDOGJDGENHJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methylbutanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methylbutanamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-2-(2-ethyl-1H-benzimidazol-1-yl)-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8163815
• LogD (pH = 7.4): 1.341859
• Log P: 1.3565035
• 摩尔折射率: 101.4809 cm^3
• 极化性: 41.313168 Å^3
• 极化表面积: 72.27 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.49
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5