1-methyl-2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 469565
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(nc2c(n1C)cccc2)C(CN1CCOCC1)(C)C
• Canonical SMILES: Cn1c2ccccc2nc1C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C16H23N3O/c1-16(2,12-19-8-10-20-11-9-19)15-17-13-6-4-5-7-14(13)18(15)3/h4-7H,8-12H2,1-3H3
• InChIKey: XYCPEOKNFXPRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1,3-benzodiazole
• 别名: 2-(1,1-dimethyl-2-morpholin-4-ylethyl)-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.862839
• LogD (pH = 7.4): 2.4287446
• Log P: 2.615256
• 摩尔折射率: 80.5843 cm^3
• 极化性: 32.57515 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.13
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3