3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 222014
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCCn1cncc1
• InChI: InChI=1S/C18H21N5O3/c24-16(20-8-3-10-23-11-9-19-12-23)7-6-15-18(26)21-14-5-2-1-4-13(14)17(25)22-15/h1-2,4-5,9,11-12,15H,3,6-8,10H2,(H,20,24)(H,21,26)(H,22,25)/t15-/m0/s1
• InChIKey: PJHOMOAAALTFJD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(imidazol-1-yl)propyl]propanamide

登记号

• PubChem SID: 164277924
• PubChem CID: 39377546

理论计算性质

• Acid pKa: 12.031936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29700178
• LogD (pH = 7.4): 0.16716023
• Log P: 0.23583521
• 摩尔折射率: 97.1461 cm^3
• 极化性: 36.029778 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 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