N-(2,4-dimethylphenyl)-2-(2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl)acetamide

• ChemBase编号: 226261
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C1(=O)Nc2c(NCC1CC(=O)Nc1c(cc(cc1)C)C)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC1CNc2c(NC1=O)cccc2
• InChI: InChI=1S/C19H21N3O2/c1-12-7-8-15(13(2)9-12)21-18(23)10-14-11-20-16-5-3-4-6-17(16)22-19(14)24/h3-9,14,20H,10-11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: BGFRWMDGHFTYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-(2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl)acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl)acetamide

登记号

• PubChem SID: 164282171
• PubChem CID: 71692219

理论计算性质

• 极化性: 35.46345 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.666422
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7311802
• LogD (pH = 7.4): 2.7502844
• Log P: 2.7505338
• 摩尔折射率: 98.4557 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds