N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 592204
• 分子式: C23H22ClNO4
• 平均质量: 411.87808
• 单一同位素质量: 411.12373587
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClNO4/c1-14-9-16-11-19(12-25-23(26)21-8-7-18(28-21)13-27-2)29-22(16)20(10-14)15-3-5-17(24)6-4-15/h3-10,19H,11-13H2,1-2H3,(H,25,26)
• InChIKey: YLKWRULDRFKXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4119835
• LogD (pH = 7.4): 4.411983
• Log P: 4.4119835
• 摩尔折射率: 112.3828 cm^3
• 极化性: 44.036922 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.16
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5