5-(2-chloro-4-methoxyphenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 414448
• 分子式: C18H21ClN2O6
• 平均质量: 396.82214
• 单一同位素质量: 396.10881408
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C18H21ClN2O6/c1-21(9-14-10-24-5-6-25-14)18(22)16-8-13(27-20-16)11-26-17-4-3-12(23-2)7-15(17)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3
• InChIKey: KVVBGVZCBMKRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7491015
• LogD (pH = 7.4): 1.7491015
• Log P: 1.7491015
• 摩尔折射率: 98.0093 cm^3
• 极化性: 37.551853 Å^3
• 极化表面积: 83.26 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: 1.39
• LOG S: -2.49
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6