1-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 461881
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2CCC(n3c(=O)[nH]c4c3cccc4)CC2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-11-16(25-12(2)19-11)17(23)21-9-7-13(8-10-21)22-15-6-4-3-5-14(15)20-18(22)24/h3-6,13H,7-10H2,1-2H3,(H,20,24)
• InChIKey: PXJUITYUYLYTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41461015
• LogD (pH = 7.4): 0.41460973
• Log P: 0.41461107
• 摩尔折射率: 93.1226 cm^3
• 极化性: 34.242306 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.66
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 2