N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 329203
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H26N2O3/c1-13-4-5-17-16(8-13)14(2)18(24-17)11-21-7-6-15(10-21)9-20-19(22)12-23-3/h4-5,8,15H,6-7,9-12H2,1-3H3,(H,20,22)
• InChIKey: GKNWHJMAKOURNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.160984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3515009
• LogD (pH = 7.4): 0.14299889
• Log P: 1.9341016
• 摩尔折射率: 94.7989 cm^3
• 极化性: 37.501854 Å^3
• 极化表面积: 54.71 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: 2.03
• LOG S: -3.34
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6