9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 452399
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC
• InChI: InChI=1S/C23H24N2O6/c1-27-14-17-7-8-19(31-17)23(26)25-9-10-30-22-16(13-25)11-15(12-20(22)28-2)18-5-4-6-21(24-18)29-3/h4-8,11-12H,9-10,13-14H2,1-3H3
• InChIKey: YVWYKHDQUJNABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[5-(methoxymethyl)-2-furoyl]-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6167543
• LogD (pH = 7.4): 2.617054
• Log P: 2.6170578
• 摩尔折射率: 113.7193 cm^3
• 极化性: 44.568256 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 3