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

• ChemBase编号: 222728
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-17(20-12-13-6-2-1-3-7-13)11-10-16-19(25)21-15-9-5-4-8-14(15)18(24)22-16/h1-9,16H,10-12H2,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: TTYYYZRGBYTJSW-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278638
• PubChem CID: 39378442

理论计算性质

• Acid pKa: 12.031912
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9934213
• LogD (pH = 7.4): 1.993412
• Log P: 1.9934217
• 摩尔折射率: 94.9528 cm^3
• 极化性: 35.488243 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 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