6-methyl-2-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 661237
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H32N4O/c1-16-6-7-17-18(13-16)23-20(22-17)19-5-4-8-25(19)15-21(2,3)14-24-9-11-26-12-10-24/h6-7,13,19H,4-5,8-12,14-15H2,1-3H3,(H,22,23)
• InChIKey: WONCGMBWRALOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 2-{1-[2,2-dimethyl-3-(4-morpholinyl)propyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.614261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18088283
• LogD (pH = 7.4): 2.0926154
• Log P: 3.2370212
• 摩尔折射率: 105.884 cm^3
• 极化性: 42.67081 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.76
• LOG S: -3.15
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5