4-methyl-5-[2-(methylamino)acetyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride

• ChemBase编号: 254799
• 分子式: C13H18ClN3O2
• 平均质量: 283.75392
• 单一同位素质量: 283.10875451
• SMILES: N1(C(CC(=O)Nc2c1cccc2)C)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)N1C(C)CC(=O)Nc2c1cccc2.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c1-9-7-12(17)15-10-5-3-4-6-11(10)16(9)13(18)8-14-2;/h3-6,9,14H,7-8H2,1-2H3,(H,15,17);1H
• InChIKey: NRVDQOWUVDLNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(methylamino)acetyl]-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
• IUPAC传统名: 4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one hydrochloride
• 别名: 4-methyl-5-[(methylamino)acetyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one hydrochloride

登记号

• MDL号: MFCD09971361
• PubChem SID: 164310709
• PubChem CID: 43810507

理论计算性质

• Acid pKa: 12.832752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5971148
• LogD (pH = 7.4): -0.9107427
• Log P: 0.17609996
• 摩尔折射率: 69.5933 cm^3
• 极化性: 26.414268 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.545

产品相关信息

• 纯度: 95%