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

• ChemBase编号: 227908
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c([nH]c2c1cc(NC(=O)C[C@H]1NC(=O)c3c(NC1=O)cccc3)cc2)C(C)C
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C21H21N5O3/c1-11(2)19-23-15-8-7-12(9-16(15)24-19)22-18(27)10-17-21(29)25-14-6-4-3-5-13(14)20(28)26-17/h3-9,11,17H,10H2,1-2H3,(H,22,27)(H,23,24)(H,25,29)(H,26,28)/t17-/m1/s1
• InChIKey: LJRAQNRLHXLESE-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-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)acetamide

登记号

• PubChem SID: 164283818
• PubChem CID: 71755027

理论计算性质

• Acid pKa: 11.882445
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.026552
• LogD (pH = 7.4): 2.6311507
• Log P: 2.6507008
• 摩尔折射率: 109.6962 cm^3
• 极化性: 41.549335 Å^3
• 极化表面积: 115.98 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