1-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 793435
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C19H20N4O3S/c1-21-14-6-3-2-5-13(14)19(26)22(11-16(21)24)12-17(25)23-9-4-7-15(23)18-20-8-10-27-18/h2-3,5-6,8,10,15H,4,7,9,11-12H2,1H3
• InChIKey: BXXQRRLYSYKFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-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-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.340233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26675764
• LogD (pH = 7.4): 0.26692057
• Log P: 0.26692262
• 摩尔折射率: 100.4841 cm^3
• 极化性: 38.129967 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.57
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3