4-{3-[(4-chlorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one

• ChemBase编号: 507583
• 分子式: C22H25ClN4O4
• 平均质量: 444.9113
• 单一同位素质量: 444.15643298
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(Cl)cc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN4O4/c1-31-18-12-20(29)27-11-10-25(13-15-2-4-16(23)5-3-15)8-6-17(27)21(18)22(30)26-9-7-24-19(28)14-26/h2-5,12H,6-11,13-14H2,1H3,(H,24,28)
• InChIKey: GRLATTIXRZBOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-chlorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{3-[(4-chlorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
• 别名: 3-(4-chlorobenzyl)-9-methoxy-10-[(3-oxo-1-piperazinyl)carbonyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 13.960777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4560982
• LogD (pH = 7.4): -0.2575208
• Log P: -0.16613114
• 摩尔折射率: 119.4382 cm^3
• 极化性: 44.891205 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.46
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3