1-(oxan-4-ylmethyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 382210
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C26H31N3O6/c30-22-4-1-5-23-25(22)21(17-35-23)26(32)29-14-20(34-16-19-3-2-8-27-11-19)13-28(24(31)15-29)12-18-6-9-33-10-7-18/h2-3,8,11,17-18,20H,1,4-7,9-10,12-16H2
• InChIKey: AEBKTLYPEOYYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.037984
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3115557
• LogD (pH = 7.4): 0.3708779
• Log P: 0.37170327
• 摩尔折射率: 127.9375 cm^3
• 极化性: 48.73206 Å^3
• 极化表面积: 102.18 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: 1.67
• LOG S: -1.7
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 6