3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

• ChemBase编号: 225343
• 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)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O4/c24-14-7-5-13(6-8-14)11-12-21-18(25)10-9-17-20(27)22-16-4-2-1-3-15(16)19(26)23-17/h1-8,17,24H,9-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m1/s1
• InChIKey: FQFAVSDHBWKNQQ-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281253
• PubChem CID: 56763553

理论计算性质

• Acid pKa: 9.5033
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9784744
• LogD (pH = 7.4): 1.9751276
• Log P: 1.9785175
• 摩尔折射率: 101.6887 cm^3
• 极化性: 37.953167 Å^3
• 极化表面积: 107.53 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