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

• ChemBase编号: 226214
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NC(=O)C
• InChI: InChI=1S/C21H22N4O5/c1-12(26)22-13-7-9-18(30-2)17(11-13)23-19(27)10-8-16-21(29)24-15-6-4-3-5-14(15)20(28)25-16/h3-7,9,11,16H,8,10H2,1-2H3,(H,22,26)(H,23,27)(H,24,29)(H,25,28)/t16-/m1/s1
• InChIKey: CAHCSKYSFVWEFV-MRXNPFEDSA-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-(5-acetamido-2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-acetamido-2-methoxyphenyl)propanamide

登记号

• PubChem SID: 164282124
• PubChem CID: 71692179

理论计算性质

• Acid pKa: 11.851896
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3665558
• LogD (pH = 7.4): 1.3665415
• Log P: 1.366556
• 摩尔折射率: 113.2248 cm^3
• 极化性: 41.096756 Å^3
• 极化表面积: 125.63 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