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

• ChemBase编号: 221991
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14(11-12-15-7-3-2-4-8-15)22-19(25)13-18-21(27)23-17-10-6-5-9-16(17)20(26)24-18/h2-10,14,18H,11-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t14?,18-/m0/s1
• InChIKey: MWWCLZYVWUIMDV-IBYPIGCZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277901
• PubChem CID: 42648938

理论计算性质

• Acid pKa: 12.018048
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8545651
• LogD (pH = 7.4): 2.8545554
• Log P: 2.8545654
• 摩尔折射率: 103.9726 cm^3
• 极化性: 39.167538 Å^3
• 极化表面积: 87.3 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