1-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 625926
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-12(2)17-21-18(27-22-17)13-6-5-9-23(10-13)16(25)11-24-15-8-4-3-7-14(15)20-19(24)26/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,20,26)
• InChIKey: DMONHABSVLXGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.872979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8426805
• LogD (pH = 7.4): 2.842679
• Log P: 2.8426805
• 摩尔折射率: 101.3357 cm^3
• 极化性: 37.33894 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4