4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 493151
• 分子式: C23H30N4O4S2
• 平均质量: 490.6387
• 单一同位素质量: 490.17084746
• SMILES: N1(C(=O)CN(C(=O)CSc2nc(cs2)C)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CSc1scc(n1)C
• InChI: InChI=1S/C23H30N4O4S2/c1-17-15-32-23(25-17)33-16-22(29)27-12-20(31-14-19-3-2-6-24-9-19)11-26(21(28)13-27)10-18-4-7-30-8-5-18/h2-3,6,9,15,18,20H,4-5,7-8,10-14,16H2,1H3
• InChIKey: HOAFMKWFULFJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.578186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7109943
• LogD (pH = 7.4): 0.77035594
• Log P: 0.7711818
• 摩尔折射率: 128.132 cm^3
• 极化性: 49.826725 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.33
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8