methyl 4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzoate

• ChemBase编号: 224399
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H19N3O5/c1-28-20(27)12-6-8-13(9-7-12)21-17(24)11-10-16-19(26)22-15-5-3-2-4-14(15)18(25)23-16/h2-9,16H,10-11H2,1H3,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: OJAXEVVXQANBGK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzoate
• IUPAC传统名: methyl 4-{3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamido}benzoate

登记号

• PubChem SID: 164280309
• PubChem CID: 51052352

理论计算性质

• Acid pKa: 12.015058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2899938
• LogD (pH = 7.4): 2.289984
• Log P: 2.289994
• 摩尔折射率: 103.9239 cm^3
• 极化性: 38.109936 Å^3
• 极化表面积: 113.6 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