N-(1H-indol-6-yl)-2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide

• ChemBase编号: 225979
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H18N4O3/c1-12-20(27)24(17-5-3-2-4-15(17)19(26)22-12)11-18(25)23-14-7-6-13-8-9-21-16(13)10-14/h2-10,12,21H,11H2,1H3,(H,22,26)(H,23,25)/t12-/m0/s1
• InChIKey: WVXXMJNSJKMIDT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide
• IUPAC传统名: N-(1H-indol-6-yl)-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

登记号

• PubChem SID: 164281889
• PubChem CID: 71691972

理论计算性质

• Acid pKa: 12.216792
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4304789
• LogD (pH = 7.4): 1.4304725
• Log P: 1.430479
• 摩尔折射率: 101.3952 cm^3
• 极化性: 38.825703 Å^3
• 极化表面积: 94.3 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