1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 779695
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C27H29N5O4/c1-19-5-6-25-24(8-19)27(34)22(18-36-25)13-31-14-23(35-17-20-4-3-7-28-9-20)15-32(26(33)16-31)12-21-10-29-30(2)11-21/h3-11,18,23H,12-17H2,1-2H3
• InChIKey: CMYJRCMVLNUBPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3473381
• LogD (pH = 7.4): 1.6208508
• Log P: 1.6252211
• 摩尔折射率: 146.6045 cm^3
• 极化性: 51.668175 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.33
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7