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

• ChemBase编号: 222504
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-27-14-8-6-13(7-9-14)12-21-18(24)11-10-17-20(26)22-16-5-3-2-4-15(16)19(25)23-17/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: NQSZCRUPNDLGAV-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278414
• PubChem CID: 39378166

理论计算性质

• Acid pKa: 12.031809
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8357501
• LogD (pH = 7.4): 1.8357408
• Log P: 1.8357505
• 摩尔折射率: 101.416 cm^3
• 极化性: 38.021145 Å^3
• 极化表面积: 96.53 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