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

• ChemBase编号: 718460
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C2N(C(=O)CCn3c(=O)[nH]c4c3cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12-18(13(2)26-21-12)16-8-5-10-22(16)17(24)9-11-23-15-7-4-3-6-14(15)20-19(23)25/h3-4,6-7,16H,5,8-11H2,1-2H3,(H,20,25)
• InChIKey: BIQKZOSRUNOGDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4312884
• LogD (pH = 7.4): 1.4313271
• Log P: 1.4313289
• 摩尔折射率: 98.5173 cm^3
• 极化性: 36.27109 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.46
• LOG S: -3.03
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4