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

• ChemBase编号: 859862
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)scc2c1CCCC2
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C26H33N3O4S/c30-24-16-29(26(31)25-23-6-2-1-5-21(23)18-34-25)15-22(33-17-20-4-3-9-27-12-20)14-28(24)13-19-7-10-32-11-8-19/h3-4,9,12,18-19,22H,1-2,5-8,10-11,13-17H2
• InChIKey: QJCFHAFRSMUXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4644732
• LogD (pH = 7.4): 2.5237954
• Log P: 2.5246208
• 摩尔折射率: 131.496 cm^3
• 极化性: 50.266327 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.79
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6