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

• ChemBase编号: 763369
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nccs1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C24H26N4O3S/c1-31-20-14-22(29)28-12-11-26(16-21-25-8-13-32-21)9-7-19(28)23(20)24(30)27-10-6-17-4-2-3-5-18(17)15-27/h2-5,8,13-14H,6-7,9-12,15-16H2,1H3
• InChIKey: IOXOHFOZZXMBMM-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42688462
• LogD (pH = 7.4): 0.98806584
• Log P: 1.0029532
• 摩尔折射率: 126.2565 cm^3
• 极化性: 47.29947 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 1.84
• LOG S: -2.81
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3