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

• ChemBase编号: 383188
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H32N4O5/c30-23-16-29(25(31)24-21-5-1-2-6-22(21)34-27-24)15-20(33-17-19-4-3-9-26-12-19)14-28(23)13-18-7-10-32-11-8-18/h3-4,9,12,18,20H,1-2,5-8,10-11,13-17H2
• InChIKey: MJWSKUTVJFGCPU-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-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431036
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0660813
• LogD (pH = 7.4): 1.1254035
• Log P: 1.1262288
• 摩尔折射率: 125.7076 cm^3
• 极化性: 47.640526 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.75
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6