(3S)-3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 222748
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H24N4O4/c1-30-16-6-4-5-15(13-16)25-9-11-26(12-10-25)20(27)14-19-22(29)23-18-8-3-2-7-17(18)21(28)24-19/h2-8,13,19H,9-12,14H2,1H3,(H,23,29)(H,24,28)/t19-/m0/s1
• InChIKey: LWCHSGADYLPWCR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164278658
• PubChem CID: 39378468

理论计算性质

• Acid pKa: 12.018228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7841964
• LogD (pH = 7.4): 1.7845178
• Log P: 1.784532
• 摩尔折射率: 113.4937 cm^3
• 极化性: 42.12862 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 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