4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 620363
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1cc2c(OCC2)cc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H29N5O3/c1-28-12-21(11-27-28)14-30-16-23(33-18-20-3-2-7-26-10-20)15-29(17-25(30)31)13-19-4-5-24-22(9-19)6-8-32-24/h2-5,7,9-12,23H,6,8,13-18H2,1H3
• InChIKey: YJIZZXAIMZVIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.33

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2851941
• LogD (pH = 7.4): 1.3566383
• Log P: 1.4156531
• 摩尔折射率: 136.7901 cm^3
• 极化性: 48.16338 Å^3
• 极化表面积: 72.72 Å^2