3-[(2-chlorophenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 333327
• 分子式: C22H26ClN3O3S
• 平均质量: 447.97814
• 单一同位素质量: 447.13834039
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(Cl)cccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClN3O3S/c1-29-19-14-20(27)26-9-8-24(15-16-4-2-3-5-17(16)23)7-6-18(26)21(19)22(28)25-10-12-30-13-11-25/h2-5,14H,6-13,15H2,1H3
• InChIKey: DMBLNIRKQHQNRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17426485
• LogD (pH = 7.4): 1.3789058
• Log P: 1.4718359
• 摩尔折射率: 123.9638 cm^3
• 极化性: 46.707096 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.95
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3