N-(1,3-benzothiazol-2-yl)-2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide

• ChemBase编号: 226032
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1nc2c(s1)cccc2
• Canonical SMILES: O=C(CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4O3S/c1-12(2)18-20(28)25(15-9-5-3-7-13(15)19(27)24-18)11-17(26)23-21-22-14-8-4-6-10-16(14)29-21/h3-10,12,18H,11H2,1-2H3,(H,24,27)(H,22,23,26)/t18-/m0/s1
• InChIKey: IKABAIJDSJWAGM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-yl)-2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-yl)-2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

登记号

• PubChem SID: 164281942
• PubChem CID: 71692017

理论计算性质

• Acid pKa: 10.543389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.043684
• LogD (pH = 7.4): 3.0433912
• Log P: 3.0436883
• 摩尔折射率: 109.8483 cm^3
• 极化性: 42.627846 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds