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

• ChemBase编号: 222198
• 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(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CC[C@@H]2NC(=O)c3c(NC2=O)cccc3)cc(c1)OC
• InChI: InChI=1S/C20H21N3O5/c1-27-13-9-12(10-14(11-13)28-2)21-18(24)8-7-17-20(26)22-16-6-4-3-5-15(16)19(25)23-17/h3-6,9-11,17H,7-8H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: KLMJHAFKLYLHQF-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278108
• PubChem CID: 39377774

理论计算性质

• Acid pKa: 12.015279
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9711742
• LogD (pH = 7.4): 1.9711645
• Log P: 1.9711745
• 摩尔折射率: 104.825 cm^3
• 极化性: 38.71846 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