4-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 360931
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-3-4-8-15-9-7-12-23(15)19(25)14-22-13-18(24)21(2)17-11-6-5-10-16(17)20(22)26/h5-7,9-11,15H,3-4,8,12-14H2,1-2H3
• InChIKey: FFLWAFDFEXBUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.32934
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.376662
• LogD (pH = 7.4): 1.376662
• Log P: 1.376662
• 摩尔折射率: 100.5442 cm^3
• 极化性: 37.81849 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5