6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

• ChemBase编号: 331478
• 分子式: C21H29F3N2O5
• 平均质量: 446.4605696
• 单一同位素质量: 446.2028567
• SMILES: N1(C(=O)CN(C(=O)CCC(F)(F)F)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)CCC(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C21H29F3N2O5/c1-14(2)26-11-18(31-13-15-7-16(29-3)9-17(8-15)30-4)10-25(12-20(26)28)19(27)5-6-21(22,23)24/h7-9,14,18H,5-6,10-13H2,1-4H3
• InChIKey: HPELMFIWCDTECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.420393
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8945029
• LogD (pH = 7.4): 1.8945029
• Log P: 1.8945029
• 摩尔折射率: 107.4218 cm^3
• 极化性: 41.06606 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.63
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5