4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 832054
• 分子式: C30H33FN6O4
• 平均质量: 560.6192232
• 单一同位素质量: 560.25473179
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC)C)ncn2
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C30H33FN6O4/c1-20-26(21(2)37-30(34-20)32-19-33-37)12-13-28(38)36-16-25(41-18-23-6-4-5-7-27(23)31)15-35(29(39)17-36)14-22-8-10-24(40-3)11-9-22/h4-11,19,25H,12-18H2,1-3H3
• InChIKey: YYTTWKRDXJSRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401354
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6598456
• LogD (pH = 7.4): 2.6598468
• Log P: 2.659847
• 摩尔折射率: 163.22 cm^3
• 极化性: 57.25089 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.17
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8