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

• ChemBase编号: 221583
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)9-10-18-15(21)8-7-14-17(23)19-13-6-4-3-5-12(13)16(22)20-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: WCWPNWUMUIGMBV-AWEZNQCLSA-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-(3-methylbutyl)propanamide
• IUPAC传统名: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylbutyl)propanamide

登记号

• PubChem SID: 164277493
• PubChem CID: 29147732

理论计算性质

• Acid pKa: 12.0320425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8798658
• LogD (pH = 7.4): 1.8798571
• Log P: 1.8798667
• 摩尔折射率: 88.7624 cm^3
• 极化性: 33.27594 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