6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 525431
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCc1c(onc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1ncsc1
• InChI: InChI=1S/C23H26N4O5S/c1-15-20(16(2)32-25-15)12-31-19-9-26(8-17-5-4-6-18(7-17)30-3)22(28)11-27(10-19)23(29)21-13-33-14-24-21/h4-7,13-14,19H,8-12H2,1-3H3
• InChIKey: VIYNLBCWJCSWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(1,3-thiazol-4-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2622569
• LogD (pH = 7.4): 1.2622921
• Log P: 1.2622926
• 摩尔折射率: 123.0827 cm^3
• 极化性: 46.34052 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.84
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6