7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 491744
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(c1cc2OCCOc2cc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-14-10-19-20(26-9-8-25-19)12-17(14)21(23)22-13-15-6-7-24-18-5-3-2-4-16(18)11-15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23)
• InChIKey: QWKTVXXEBHMGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.005208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2655873
• LogD (pH = 7.4): 3.2655878
• Log P: 3.2655878
• 摩尔折射率: 99.2035 cm^3
• 极化性: 37.98354 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.95
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3