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

• ChemBase编号: 226263
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1cc(F)ccc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCCc1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O3/c1-13-20(27)24(17-8-3-2-7-16(17)19(26)23-13)12-18(25)22-10-9-14-5-4-6-15(21)11-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
• InChIKey: LHHQQCMSLCESDD-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282173
• PubChem CID: 71692221

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.167968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4699849
• LogD (pH = 7.4): 1.4699849
• Log P: 1.4699849
• 摩尔折射率: 98.3343 cm^3
• 极化性: 37.029 Å^3
• 极化表面积: 78.51 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds