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

• ChemBase编号: 222085
• 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)NC1CC1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NC1CC1
• InChI: InChI=1S/C14H15N3O3/c18-12(15-8-5-6-8)7-11-14(20)16-10-4-2-1-3-9(10)13(19)17-11/h1-4,8,11H,5-7H2,(H,15,18)(H,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: SNIJPDVVUKVICF-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277995
• PubChem CID: 39377635

理论计算性质

• Acid pKa: 12.017846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4458517
• LogD (pH = 7.4): 0.44584194
• Log P: 0.4458519
• 摩尔折射率: 72.7964 cm^3
• 极化性: 27.06117 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 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