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

• ChemBase编号: 634176
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)OCO3)Cl)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccncc1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H30ClN3O5/c26-22-10-24-23(33-17-34-24)9-20(22)12-28-13-21(32-16-19-1-5-27-6-2-19)14-29(25(30)15-28)11-18-3-7-31-8-4-18/h1-2,5-6,9-10,18,21H,3-4,7-8,11-17H2
• InChIKey: ZJHXHBUTGUBCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): 1.5607914
• LogD (pH = 7.4): 2.0214915
• Log P: 2.0301678
• 摩尔折射率: 127.3665 cm^3
• 极化性: 49.998764 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: 3.34
• LOG S: -0.47
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7