methyl 3-{[5-(methoxymethyl)furan-2-yl]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: 417177
• 分子式: C24H32N2O7
• 平均质量: 460.52008
• 单一同位素质量: 460.22095137
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)COC)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CCCCO1
• InChI: InChI=1S/C24H32N2O7/c1-29-15-19-7-6-17(33-19)14-25-9-8-20-23(24(28)30-2)21(13-22(27)26(20)11-10-25)32-16-18-5-3-4-12-31-18/h6-7,13,18H,3-5,8-12,14-16H2,1-2H3
• InChIKey: HKQYTYABQNUWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(methoxymethyl)furan-2-yl]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-{[5-(methoxymethyl)furan-2-yl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(methoxymethyl)-2-furyl]methyl}-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6721177
• LogD (pH = 7.4): 0.77712005
• Log P: 0.96463245
• 摩尔折射率: 123.6436 cm^3
• 极化性: 46.998993 Å^3
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.12
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 7