4-(2,6-dimethoxypyridine-3-carbonyl)-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 328599
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c1(C(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)c(nc(cc1)OC)OC
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C26H28N2O5/c1-4-32-24(18-8-6-5-7-9-18)19-10-12-22-20(16-19)17-28(14-15-33-22)26(29)21-11-13-23(30-2)27-25(21)31-3/h5-13,16,24H,4,14-15,17H2,1-3H3
• InChIKey: XOVKMTDSTCWTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyridine-3-carbonyl)-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,6-dimethoxypyridine-3-carbonyl)-7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-7-[ethoxy(phenyl)methyl]-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): 4.339237
• LogD (pH = 7.4): 4.33924
• Log P: 4.33924
• 摩尔折射率: 126.0316 cm^3
• 极化性: 48.174557 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.55
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3