5-(2-chloro-4-methoxyphenoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 750603
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C21H22ClN3O4/c1-4-14-5-6-15(23-11-14)12-25(2)21(26)19-10-17(29-24-19)13-28-20-8-7-16(27-3)9-18(20)22/h5-11H,4,12-13H2,1-3H3
• InChIKey: RQHVZANCSZELIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4522429
• LogD (pH = 7.4): 3.50042
• Log P: 3.501073
• 摩尔折射率: 109.7968 cm^3
• 极化性: 41.70947 Å^3
• 极化表面积: 77.69 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: 3.15
• LOG S: -4.89
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6