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

• ChemBase编号: 226404
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)Nc1nc2c(s1)cccc2
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H16N4O3S/c1-11-18(26)23(14-8-4-2-6-12(14)17(25)20-11)10-16(24)22-19-21-13-7-3-5-9-15(13)27-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22,24)/t11-/m0/s1
• InChIKey: VNAPRRWSCGCQEY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-yl)-2-[(3S)-3-methyl-2,5-dioxo-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-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

登记号

• PubChem SID: 164282314
• PubChem CID: 71692345

理论计算性质

• Acid pKa: 10.543391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.156189
• LogD (pH = 7.4): 2.155896
• Log P: 2.156193
• 摩尔折射率: 100.8527 cm^3
• 极化性: 38.95398 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds