1-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 343274
• 分子式: C19H22ClN3O5
• 平均质量: 407.84808
• 单一同位素质量: 407.1247985
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H22ClN3O5/c1-13(24)22-6-3-7-23(9-8-22)19(25)17-11-15(28-21-17)12-27-18-5-4-14(26-2)10-16(18)20/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: VARGWWWERMSIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,4-diazepane

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.088784
• LogD (pH = 7.4): 1.088784
• Log P: 1.088784
• 摩尔折射率: 103.4078 cm^3
• 极化性: 39.18652 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5