1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 672439
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-11-17(12(2)25-20-11)15-8-5-9-21(15)16(23)10-22-14-7-4-3-6-13(14)19-18(22)24/h3-4,6-7,15H,5,8-10H2,1-2H3,(H,19,24)
• InChIKey: MFDWDONUWRAKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1942757
• LogD (pH = 7.4): 1.1943142
• Log P: 1.1943161
• 摩尔折射率: 93.8179 cm^3
• 极化性: 34.43786 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 3