2-butyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 384544
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N(Cc1n[nH]c(c1)COC)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(Cc1n[nH]c(c1)COC)C
• InChI: InChI=1S/C19H24N4O3/c1-4-5-6-18-20-16-9-13(7-8-17(16)26-18)19(24)23(2)11-14-10-15(12-25-3)22-21-14/h7-10H,4-6,11-12H2,1-3H3,(H,21,22)
• InChIKey: BJLNLERRONYJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.236463
• LogD (pH = 7.4): 2.2364843
• Log P: 2.2365026
• 摩尔折射率: 99.0869 cm^3
• 极化性: 38.40365 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.71
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5