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

• ChemBase编号: 728015
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1C)cccc2)C1N(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N4O/c1-20(2,24-11-13-25-14-12-24)15-23-10-6-9-18(23)19-21-16-7-4-5-8-17(16)22(19)3/h4-5,7-8,18H,6,9-15H2,1-3H3
• InChIKey: NJCCYVMCVUTWHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44990304
• LogD (pH = 7.4): 1.2775964
• Log P: 2.6127927
• 摩尔折射率: 101.1718 cm^3
• 极化性: 40.823257 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.02
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4