N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase编号: 224689
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(nc2c(s1)CCC2)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1nc2c(s1)CCC2
• InChI: InChI=1S/C17H16N4O3S/c22-14(21-17-20-11-6-3-7-13(11)25-17)8-12-16(24)18-10-5-2-1-4-9(10)15(23)19-12/h1-2,4-5,12H,3,6-8H2,(H,18,24)(H,19,23)(H,20,21,22)/t12-/m1/s1
• InChIKey: UGTCKUVCUSFKJF-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC传统名: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

登记号

• PubChem SID: 164280599
• PubChem CID: 52905203

理论计算性质

• Acid pKa: 10.815873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3549354
• LogD (pH = 7.4): 2.3547812
• Log P: 2.3549395
• 摩尔折射率: 94.2208 cm^3
• 极化性: 34.31728 Å^3
• 极化表面积: 100.19 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