1-methyl-4-{2-[3-(2-methylpropyl)morpholin-4-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 787294
• 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)N1C(CC(C)C)COCC1
• Canonical SMILES: CC(CC1COCCN1C(=O)CN1CC(=O)N(c2c(C1=O)cccc2)C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(2)10-15-13-27-9-8-23(15)19(25)12-22-11-18(24)21(3)17-7-5-4-6-16(17)20(22)26/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: UMVKNTPKBUAQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-(2-methylpropyl)morpholin-4-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-{2-[3-(2-methylpropyl)morpholin-4-yl]-2-oxoethyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[2-(3-isobutylmorpholin-4-yl)-2-oxoethyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.365498
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64492124
• LogD (pH = 7.4): 0.64492124
• Log P: 0.64492124
• 摩尔折射率: 101.2167 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4