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

• ChemBase编号: 224676
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(Cn2ncnc2)cc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)Cn1cncn1
• InChI: InChI=1S/C20H18N6O3/c27-18(23-14-7-5-13(6-8-14)10-26-12-21-11-22-26)9-17-20(29)24-16-4-2-1-3-15(16)19(28)25-17/h1-8,11-12,17H,9-10H2,(H,23,27)(H,24,29)(H,25,28)/t17-/m1/s1
• InChIKey: QFACGIYFOUIZMH-QGZVFWFLSA-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-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

登记号

• PubChem SID: 164280586
• PubChem CID: 52905192

理论计算性质

• Acid pKa: 12.015214
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4634466
• LogD (pH = 7.4): 1.4636565
• Log P: 1.4636693
• 摩尔折射率: 119.8337 cm^3
• 极化性: 39.11987 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5
• 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