N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 758806
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO5/c1-24-18-12-20-19(26-8-9-27-20)11-16(18)13-22-21(23)15-6-7-25-17-5-3-2-4-14(17)10-15/h2-5,11-12,15H,6-10,13H2,1H3,(H,22,23)
• InChIKey: KYOYROGFBZHXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.928868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4640126
• LogD (pH = 7.4): 2.4640126
• Log P: 2.4640126
• 摩尔折射率: 100.0248 cm^3
• 极化性: 38.96093 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.14
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4