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

• ChemBase编号: 224349
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C23H26N4O4/c1-31-20-9-5-4-8-19(20)26-12-14-27(15-13-26)21(28)11-10-18-23(30)24-17-7-3-2-6-16(17)22(29)25-18/h2-9,18H,10-15H2,1H3,(H,24,30)(H,25,29)/t18-/m0/s1
• InChIKey: YLHUVJPEIPLGEB-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280259
• PubChem CID: 51052312

理论计算性质

• Acid pKa: 12.03218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.072963
• LogD (pH = 7.4): 2.0731807
• Log P: 2.073193
• 摩尔折射率: 118.2487 cm^3
• 极化性: 43.964977 Å^3
• 极化表面积: 90.98 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