4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 420922
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: COc1cc(CN2CC(OCc3ccccn3)CN(C(=O)C2)CC2CCOCC2)cc2c1OCO2
• InChI: InChI=1S/C26H33N3O6/c1-31-23-10-20(11-24-26(23)35-18-34-24)12-28-14-22(33-17-21-4-2-3-7-27-21)15-29(25(30)16-28)13-19-5-8-32-9-6-19/h2-4,7,10-11,19,22H,5-6,8-9,12-18H2,1H3
• InChIKey: CIGKLOFOGIGXSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.73268455
• LogD (pH = 7.4): 1.3332487
• Log P: 1.3499236
• 摩尔折射率: 128.5027 cm^3
• 极化性: 50.636143 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.55
• LOG S: -0.79
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 7