1-methyl-4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 474413
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H27N3O4/c1-3-11-27-15-7-6-10-22(12-15)19(25)14-23-13-18(24)21(2)17-9-5-4-8-16(17)20(23)26/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3
• InChIKey: XHJLBHRQYMIRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.419699
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4906559
• LogD (pH = 7.4): 0.4906559
• Log P: 0.4906559
• 摩尔折射率: 101.5771 cm^3
• 极化性: 38.77934 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5