4-(1-benzofuran-2-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 349651
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: N1(C(=O)c2oc3c(c2)cccc3)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H25N5O4/c1-28-12-19(11-27-28)13-29-14-21(33-17-18-6-8-26-9-7-18)15-30(16-24(29)31)25(32)23-10-20-4-2-3-5-22(20)34-23/h2-12,21H,13-17H2,1H3
• InChIKey: VOYGPYVWMPPNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-2-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-benzofuran-2-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1-benzofuran-2-ylcarbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.384827
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86464816
• LogD (pH = 7.4): 0.96762407
• Log P: 0.9691561
• 摩尔折射率: 136.065 cm^3
• 极化性: 48.471104 Å^3
• 极化表面积: 93.7 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: 2.16
• LOG S: -3.58
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6