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

• ChemBase编号: 222320
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C14H15N3O3/c1-2-7-15-12(18)8-11-14(20)16-10-6-4-3-5-9(10)13(19)17-11/h2-6,11H,1,7-8H2,(H,15,18)(H,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: ZZNVILQMZJQKLN-NSHDSACASA-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-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(prop-2-en-1-yl)acetamide

登记号

• PubChem SID: 164278230
• PubChem CID: 39377939

理论计算性质

• Acid pKa: 12.017885
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.711537
• LogD (pH = 7.4): 0.7115272
• Log P: 0.7115372
• 摩尔折射率: 74.7479 cm^3
• 极化性: 27.527882 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 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