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

• ChemBase编号: 226077
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)Nc1nc2c(s1)CCC2
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)Nc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H18N4O3S/c1-10-17(25)22(13-7-3-2-5-11(13)16(24)19-10)9-15(23)21-18-20-12-6-4-8-14(12)26-18/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,19,24)(H,20,21,23)/t10-/m0/s1
• InChIKey: HPXOQBFRRJSZNK-JTQLQIEISA-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-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide
• IUPAC传统名: N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

登记号

• PubChem SID: 164281987
• PubChem CID: 71692056

理论计算性质

• Acid pKa: 10.662194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6887959
• LogD (pH = 7.4): 1.6885747
• Log P: 1.6888008
• 摩尔折射率: 97.3859 cm^3
• 极化性: 36.14332 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