3-{2-[9-methoxy-7-oxo-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 419555
• 分子式: C25H28N4O6
• 平均质量: 480.51302
• 单一同位素质量: 480.20088464
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CN1C(=O)OCC1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C25H28N4O6/c1-34-20-14-21(30)29-11-10-26(22(31)16-28-12-13-35-25(28)33)9-7-19(29)23(20)24(32)27-8-6-17-4-2-3-5-18(17)15-27/h2-5,14H,6-13,15-16H2,1H3
• InChIKey: IBQSYLDQBRAFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[9-methoxy-7-oxo-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-3-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 18.371908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.660428
• LogD (pH = 7.4): -0.6604258
• Log P: -0.6604258
• 摩尔折射率: 128.7345 cm^3
• 极化性: 48.224472 Å^3
• 极化表面积: 99.7 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: 1.06
• LOG S: -2.16
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 3