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

• ChemBase编号: 737606
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cn1c(CN2CCOC(C2)c2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C18H20N4O/c1-21-16-7-3-2-6-15(16)20-18(21)13-22-9-10-23-17(12-22)14-5-4-8-19-11-14/h2-8,11,17H,9-10,12-13H2,1H3
• InChIKey: OIVZOEPXAGWCLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4082992
• LogD (pH = 7.4): 1.8364092
• Log P: 1.8458107
• 摩尔折射率: 88.9353 cm^3
• 极化性: 35.81476 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.24
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3