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

• ChemBase编号: 222231
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)OC
• InChI: InChI=1S/C20H21N3O5/c1-27-12-7-9-17(28-2)16(11-12)21-18(24)10-8-15-20(26)22-14-6-4-3-5-13(14)19(25)23-15/h3-7,9,11,15H,8,10H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
• InChIKey: UMGALNSCMOHUTB-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278141
• PubChem CID: 39377826

理论计算性质

• Acid pKa: 11.821735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9711742
• LogD (pH = 7.4): 1.9711589
• Log P: 1.9711745
• 摩尔折射率: 104.825 cm^3
• 极化性: 38.718777 Å^3
• 极化表面积: 105.76 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