1,3-dimethyl-5-({[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 388283
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(CC(SC)(C)C)C)C
• Canonical SMILES: CSC(CC(NCc1ccc2c(c1)n(C)c(=O)n2C)C)(C)C
• InChI: InChI=1S/C17H27N3OS/c1-12(10-17(2,3)22-6)18-11-13-7-8-14-15(9-13)20(5)16(21)19(14)4/h7-9,12,18H,10-11H2,1-6H3
• InChIKey: JBJDBJOSOCFLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-({[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}methyl)-1,3-benzodiazol-2-one
• 别名: 5-({[1,3-dimethyl-3-(methylthio)butyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48231605
• LogD (pH = 7.4): 0.5056666
• Log P: 2.7081642
• 摩尔折射率: 94.8861 cm^3
• 极化性: 36.760933 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.12
• 极化表面积: 38.96 Å^2
• 可自由旋转的化学键: 6