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

• ChemBase编号: 222212
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-18(21-13-12-14-6-2-1-3-7-14)11-10-17-20(26)22-16-9-5-4-8-15(16)19(25)23-17/h1-9,17H,10-13H2,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: XMOIKJCOJGDFCG-KRWDZBQOSA-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-(2-phenylethyl)propanamide
• IUPAC传统名: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide

登记号

• PubChem SID: 164278122
• PubChem CID: 39377799

理论计算性质

• Acid pKa: 12.0320215
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2820823
• LogD (pH = 7.4): 2.2820733
• Log P: 2.2820828
• 摩尔折射率: 99.7078 cm^3
• 极化性: 37.32844 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