4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 821166
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)CN(Cc2c3OCOc3ccc2)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccncc1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H31N3O5/c29-24-16-27(13-21-2-1-3-23-25(21)33-18-32-23)14-22(31-17-20-4-8-26-9-5-20)15-28(24)12-19-6-10-30-11-7-19/h1-5,8-9,19,22H,6-7,10-18H2
• InChIKey: YAWLUTOCRUQGPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.57735
• LogD (pH = 7.4): 1.4003646
• Log P: 1.426123
• 摩尔折射率: 122.5617 cm^3
• 极化性: 48.099422 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -0.71
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7