4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 578967
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c([nH]2)cccc3)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H33N5O4/c33-26(8-7-25-29-23-5-1-2-6-24(23)30-25)32-17-22(36-19-21-4-3-11-28-14-21)16-31(27(34)18-32)15-20-9-12-35-13-10-20/h1-6,11,14,20,22H,7-10,12-13,15-19H2,(H,29,30)
• InChIKey: OKDRQKSTINULKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4422458
• LogD (pH = 7.4): 0.7312611
• Log P: 0.736088
• 摩尔折射率: 134.1122 cm^3
• 极化性: 53.30364 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.52
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 8