3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 360540
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc3c(nsn3)cc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H25N5O3S/c1-30-19-13-20(28)27-11-10-25(14-15-4-5-16-17(12-15)24-31-23-16)9-6-18(27)21(19)22(29)26-7-2-3-8-26/h4-5,12-13H,2-3,6-11,14H2,1H3
• InChIKey: BTOXLGJDAHFZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17509046
• LogD (pH = 7.4): 0.97587097
• Log P: 1.0560589
• 摩尔折射率: 121.8223 cm^3
• 极化性: 46.23516 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.28
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3