methyl 3-[2-(4-methylphenoxy)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 817419
• 分子式: C26H32N2O7
• 平均质量: 484.54148
• 单一同位素质量: 484.22095137
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(cc1)C)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C26H32N2O7/c1-18-6-8-19(9-7-18)34-17-24(30)27-11-10-21-25(26(31)32-2)22(15-23(29)28(21)13-12-27)35-16-20-5-3-4-14-33-20/h6-9,15,20H,3-5,10-14,16-17H2,1-2H3
• InChIKey: SADHBBRDVUJWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-methylphenoxy)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(4-methylphenoxy)acetyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-methylphenoxy)acetyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.571236
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6413541
• LogD (pH = 7.4): 1.6413541
• Log P: 1.6413541
• 摩尔折射率: 130.47 cm^3
• 极化性: 49.71934 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.91
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7