methyl 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 436116
• 分子式: C26H34N2O7
• 平均质量: 486.55736
• 单一同位素质量: 486.23660144
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CCCCO1
• InChI: InChI=1S/C26H34N2O7/c1-32-26(31)25-22-8-9-27(17-19-5-4-7-20(15-19)34-14-12-29)10-11-28(22)24(30)16-23(25)35-18-21-6-2-3-13-33-21/h4-5,7,15-16,21,29H,2-3,6,8-14,17-18H2,1H3
• InChIKey: AYCJGDYHSBPFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-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-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(2-hydroxyethoxy)benzyl]-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: 15.102173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.69154984
• LogD (pH = 7.4): 0.92895013
• Log P: 1.2608347
• 摩尔折射率: 132.5636 cm^3
• 极化性: 50.711193 Å^3
• 极化表面积: 97.77 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: 1
• Log P: 2.08
• LOG S: -3.4
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 9