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

• ChemBase编号: 225870
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)F
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C22H21FN4O3/c1-13-22(30)27(19-5-3-2-4-16(19)21(29)26-13)12-20(28)24-9-8-14-11-25-18-7-6-15(23)10-17(14)18/h2-7,10-11,13,25H,8-9,12H2,1H3,(H,24,28)(H,26,29)/t13-/m0/s1
• InChIKey: LXIYJSGQXXVWDP-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281780
• PubChem CID: 71691884

理论计算性质

• Acid pKa: 14.219058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5687468
• LogD (pH = 7.4): 1.5687468
• Log P: 1.5687469
• 摩尔折射率: 109.4208 cm^3
• 极化性: 42.192986 Å^3
• 极化表面积: 94.3 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