6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,4-diazepan-2-one

• ChemBase编号: 727814
• 分子式: C25H27FN4O4S2
• 平均质量: 530.6346832
• 单一同位素质量: 530.14577558
• SMILES: N1(C(=O)CN(C(=O)CSc2sc(nn2)C)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C25H27FN4O4S2/c1-17-27-28-25(36-17)35-16-24(32)30-13-21(34-15-19-5-3-4-6-22(19)26)12-29(23(31)14-30)11-18-7-9-20(33-2)10-8-18/h3-10,21H,11-16H2,1-2H3
• InChIKey: XGRMYKDRRHZBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.542059
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3845167
• LogD (pH = 7.4): 2.384519
• Log P: 2.384519
• 摩尔折射率: 138.2596 cm^3
• 极化性: 52.495575 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.84
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8