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

• ChemBase编号: 338000
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N3O6/c30-25(11-20-3-4-23-24(10-20)35-18-34-23)29-15-22(33-17-21-2-1-7-27-12-21)14-28(26(31)16-29)13-19-5-8-32-9-6-19/h1-4,7,10,12,19,22H,5-6,8-9,11,13-18H2
• InChIKey: IQVHWVMORVPDOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.44551
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.70273656
• LogD (pH = 7.4): 0.76205873
• Log P: 0.7628841
• 摩尔折射率: 126.9422 cm^3
• 极化性: 49.65686 Å^3
• 极化表面积: 90.43 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: 2.95
• LOG S: -1.72
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 7