6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 354033
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC)C)C
• Canonical SMILES: COC1CN(Cc2ccc(cc2)OC)C(=O)CN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H32N4O4/c1-16-21(17(2)25(3)24-16)10-11-22(28)27-14-20(31-5)13-26(23(29)15-27)12-18-6-8-19(30-4)9-7-18/h6-9,20H,10-15H2,1-5H3
• InChIKey: TXUPCLLNWYCBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[3-(trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-methoxy-1-(4-methoxybenzyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401358
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97870487
• LogD (pH = 7.4): 0.9811933
• Log P: 0.98122513
• 摩尔折射率: 129.7475 cm^3
• 极化性: 45.349403 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.0
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5