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

• ChemBase编号: 222275
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H19N3O5/c1-26-12-7-11(8-13(9-12)27-2)20-17(23)10-16-19(25)21-15-6-4-3-5-14(15)18(24)22-16/h3-9,16H,10H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: KMQDREOQHWNBCR-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278185
• PubChem CID: 39377879

理论计算性质

• Acid pKa: 11.99849
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6825131
• LogD (pH = 7.4): 1.6825029
• Log P: 1.6825132
• 摩尔折射率: 100.07 cm^3
• 极化性: 36.88658 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5
• 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