6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 477733
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C18H21N3O4/c1-11-15-6-5-14(24-4)8-16(15)25-17(11)18(22)21(2)9-12-7-13(10-23-3)20-19-12/h5-8H,9-10H2,1-4H3,(H,19,20)
• InChIKey: MNVSHNLYDHJILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6119816
• LogD (pH = 7.4): 1.6120014
• Log P: 1.6120198
• 摩尔折射率: 94.3752 cm^3
• 极化性: 36.289547 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.08
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 6