N-(5-chloro-2-hydroxyphenyl)-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase编号: 224598
• 分子式: C17H14ClN3O4
• 平均质量: 359.76376
• 单一同位素质量: 359.06728362
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(ccc1O)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H14ClN3O4/c18-9-5-6-14(22)12(7-9)19-15(23)8-13-17(25)20-11-4-2-1-3-10(11)16(24)21-13/h1-7,13,22H,8H2,(H,19,23)(H,20,25)(H,21,24)/t13-/m1/s1
• InChIKey: ZBVDBUSUXVOZLT-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-hydroxyphenyl)-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC传统名: N-(5-chloro-2-hydroxyphenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

登记号

• PubChem SID: 164280508
• PubChem CID: 52905124

理论计算性质

• Acid pKa: 8.245419
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2975607
• LogD (pH = 7.4): 2.2408018
• Log P: 2.298335
• 摩尔折射率: 93.9293 cm^3
• 极化性: 34.36171 Å^3
• 极化表面积: 107.53 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