methyl 3-[(2-methoxyphenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 331306
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC)cccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1ccccc1OC
• InChI: InChI=1S/C26H32N4O5/c1-28-17-19(16-27-28)7-6-14-35-23-15-24(31)30-13-12-29(11-10-21(30)25(23)26(32)34-3)18-20-8-4-5-9-22(20)33-2/h4-5,8-9,15-17H,6-7,10-14,18H2,1-3H3
• InChIKey: OPQOSVMQVBAFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methoxyphenyl)methyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-methoxyphenyl)methyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methoxybenzyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14973408
• LogD (pH = 7.4): 1.7077929
• Log P: 1.9733421
• 摩尔折射率: 146.2876 cm^3
• 极化性: 50.825203 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 8