3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 643152
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H24N2O3/c1-15-5-6-20-19(12-15)16(2)21(27-20)22(25)24(14-18-4-3-11-26-18)13-17-7-9-23-10-8-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3
• InChIKey: HWDDZLRLWUYZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1929953
• LogD (pH = 7.4): 3.3009758
• Log P: 3.3025954
• 摩尔折射率: 104.4412 cm^3
• 极化性: 40.77909 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.31
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5