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

• ChemBase编号: 540906
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1OCCC1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C25H29N3O5/c1-32-21-15-22(29)28-13-12-26(24(30)20-7-4-14-33-20)11-9-19(28)23(21)25(31)27-10-8-17-5-2-3-6-18(17)16-27/h2-3,5-6,15,20H,4,7-14,16H2,1H3
• InChIKey: RLTQDGSGFUIMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(oxolane-2-carbonyl)-10-(1,2,3,4-tetrahydroisoquinoline-2-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-(oxolane-2-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-(tetrahydro-2-furanylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 19.93779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21704522
• LogD (pH = 7.4): 0.2170474
• Log P: 0.21704742
• 摩尔折射率: 125.1194 cm^3
• 极化性: 46.961002 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.31
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2