N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide

• ChemBase编号: 226405
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CN2C(=O)[C@H](C)NC(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H23N3O5/c1-13-21(27)24(16-7-5-4-6-15(16)20(26)23-13)12-19(25)22-11-14-8-9-17(28-2)18(10-14)29-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,23,26)/t13-/m0/s1
• InChIKey: CZFGHGVFNZWYQP-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282315
• PubChem CID: 71692346

理论计算性质

• Acid pKa: 14.254419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7232792
• LogD (pH = 7.4): 0.7232792
• Log P: 0.72327924
• 摩尔折射率: 106.2893 cm^3
• 极化性: 40.55959 Å^3
• 极化表面积: 96.97 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