2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxypyridin-3-yl)acetamide

• ChemBase编号: 224926
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O4/c1-25-15-7-6-10(9-18-15)19-14(22)8-13-17(24)20-12-5-3-2-4-11(12)16(23)21-13/h2-7,9,13H,8H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t13-/m1/s1
• InChIKey: QVMWNBXSCJAJNJ-CYBMUJFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280836
• PubChem CID: 52905479

理论计算性质

• Acid pKa: 11.978454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2168175
• LogD (pH = 7.4): 1.2169569
• Log P: 1.2169696
• 摩尔折射率: 91.7634 cm^3
• 极化性: 33.485657 Å^3
• 极化表面积: 109.42 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

• 分类: Derivatives & analogs of Natural Compounds