1-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 467977
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2noc(c2)CCC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-3-6-15-13-17(22-26-15)20(25)24-11-9-14(10-12-24)19-21-16-7-4-5-8-18(16)23(19)2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
• InChIKey: WTPRZNMMHLXYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9309359
• LogD (pH = 7.4): 3.0885162
• Log P: 3.0909874
• 摩尔折射率: 100.3186 cm^3
• 极化性: 38.746048 Å^3
• 极化表面积: 64.16 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: 2.08
• LOG S: -3.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4