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

• ChemBase编号: 857172
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)OC)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C)OC
• InChI: InChI=1S/C26H33N5O5/c1-29-12-20(11-28-29)13-31-16-22(36-18-19-6-5-7-27-10-19)15-30(17-26(31)32)14-21-8-24(34-3)25(35-4)9-23(21)33-2/h5-12,22H,13-18H2,1-4H3
• InChIKey: KOVAJOAJMODGJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.4982832
• LogD (pH = 7.4): 1.0478486
• Log P: 1.0604221
• 摩尔折射率: 146.4069 cm^3
• 极化性: 52.186634 Å^3
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.25
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 7