N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 701499
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C(=O)(NCc1cc2c(OCCCO2)cc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23NO4/c23-21(17-8-11-26-18-5-2-1-4-16(18)13-17)22-14-15-6-7-19-20(12-15)25-10-3-9-24-19/h1-2,4-7,12,17H,3,8-11,13-14H2,(H,22,23)
• InChIKey: KEKICKUXCRSNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.120215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6816437
• LogD (pH = 7.4): 2.6816437
• Log P: 2.6816437
• 摩尔折射率: 98.427 cm^3
• 极化性: 38.27272 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: 3.17
• LOG S: -4.48
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3