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

• ChemBase编号: 228077
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5O3/c25-17(20-10-16-21-13-7-3-4-8-14(13)22-16)9-15-19(27)23-12-6-2-1-5-11(12)18(26)24-15/h1-8,15H,9-10H2,(H,20,25)(H,21,22)(H,23,27)(H,24,26)/t15-/m1/s1
• InChIKey: ANHWNBRFEOMQOT-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283987
• PubChem CID: 71755194

理论计算性质

• Acid pKa: 11.360192
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.93828946
• LogD (pH = 7.4): 1.0622841
• Log P: 1.0641851
• 摩尔折射率: 98.4353 cm^3
• 极化性: 37.96184 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