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

• ChemBase编号: 324077
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)CC1CCOCC1)C)C
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H37N5O4/c1-19-24(20(2)29(3)28-19)4-5-25(32)31-16-23(35-18-22-6-10-27-11-7-22)15-30(26(33)17-31)14-21-8-12-34-13-9-21/h6-7,10-11,21,23H,4-5,8-9,12-18H2,1-3H3
• InChIKey: GGHJHBRUNNJBGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445936
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23606297
• LogD (pH = 7.4): 0.341448
• Log P: 0.3430108
• 摩尔折射率: 144.4209 cm^3
• 极化性: 51.11025 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.37
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8