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

• ChemBase编号: 325497
• 分子式: C23H23N5O4S
• 平均质量: 465.52482
• 单一同位素质量: 465.14707524
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1nsnc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C23H23N5O4S/c1-32-19-12-20(29)28-11-10-26(22(30)17-13-24-33-25-17)9-7-18(28)21(19)23(31)27-8-6-15-4-2-3-5-16(15)14-27/h2-5,12-13H,6-11,14H2,1H3
• InChIKey: MNARXHDSZFSALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(1,2,5-thiadiazol-3-ylcarbonyl)-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): 0.39588937
• LogD (pH = 7.4): 0.39589158
• Log P: 0.3958916
• 摩尔折射率: 126.4544 cm^3
• 极化性: 46.02715 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 2