3-[2-(3-chlorophenyl)acetyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 338214
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc(Cl)ccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-16(20-7-4-12-34-20)27-25(32)24-19-8-9-28(10-11-29(19)23(31)15-21(24)33-2)22(30)14-17-5-3-6-18(26)13-17/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,27,32)
• InChIKey: XBCXDTKLYKIZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-chlorophenyl)acetyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[2-(3-chlorophenyl)acetyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3-chlorophenyl)acetyl]-N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8925905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4250557
• LogD (pH = 7.4): 1.4250555
• Log P: 1.4250568
• 摩尔折射率: 129.5098 cm^3
• 极化性: 48.71437 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.48
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5