6-methyl-2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 772758
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CC2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1CC1CCOCC1
• InChI: InChI=1S/C18H25N3O/c1-13-4-5-15-16(11-13)20-18(19-15)17-3-2-8-21(17)12-14-6-9-22-10-7-14/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,19,20)
• InChIKey: PSHPIFMQIRHZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.614554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24117868
• LogD (pH = 7.4): 1.4401777
• Log P: 2.8270292
• 摩尔折射率: 88.4592 cm^3
• 极化性: 35.611427 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.77
• LOG S: -3.45
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3