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

• ChemBase编号: 227776
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H22N4O4/c26-19(22-14-5-7-15(8-6-14)25-9-11-29-12-10-25)13-18-21(28)23-17-4-2-1-3-16(17)20(27)24-18/h1-8,18H,9-13H2,(H,22,26)(H,23,28)(H,24,27)/t18-/m1/s1
• InChIKey: XTELWINNDYNXNS-GOSISDBHSA-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-[4-(morpholin-4-yl)phenyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(morpholin-4-yl)phenyl]acetamide

登记号

• PubChem SID: 164283686
• PubChem CID: 71754896

理论计算性质

• Acid pKa: 12.018114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8873836
• LogD (pH = 7.4): 1.8873891
• Log P: 1.8873992
• 摩尔折射率: 110.6467 cm^3
• 极化性: 40.29615 Å^3
• 极化表面积: 99.77 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