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

• ChemBase编号: 228214
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O3/c27-19(22-11-5-10-18-23-15-8-3-4-9-16(15)24-18)12-17-21(29)25-14-7-2-1-6-13(14)20(28)26-17/h1-4,6-9,17H,5,10-12H2,(H,22,27)(H,23,24)(H,25,29)(H,26,28)/t17-/m1/s1
• InChIKey: PTMWYZVDMSJLQO-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284124
• PubChem CID: 71755329

理论计算性质

• Acid pKa: 11.615535
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3522793
• LogD (pH = 7.4): 1.5857598
• Log P: 1.589859
• 摩尔折射率: 107.8897 cm^3
• 极化性: 41.640285 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 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