3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 227718
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c23-16(19-7-8-22-9-11-26-12-10-22)6-5-15-18(25)20-14-4-2-1-3-13(14)17(24)21-15/h1-4,15H,5-12H2,(H,19,23)(H,20,25)(H,21,24)/t15-/m1/s1
• InChIKey: FKZHYLPUOPPJLD-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283628
• PubChem CID: 71754840

理论计算性质

• Acid pKa: 12.031982
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7259968
• LogD (pH = 7.4): 0.041302096
• Log P: 0.069092624
• 摩尔折射率: 97.4338 cm^3
• 极化性: 36.643703 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 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