3,6,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 826577
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H26N2O3/c1-15-6-7-20-17(3)22(28-21(20)16(15)2)23(26)25(14-19-5-4-12-27-19)13-18-8-10-24-11-9-18/h6-11,19H,4-5,12-14H2,1-3H3
• InChIKey: MEBWEAOZZJNLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.7064166
• LogD (pH = 7.4): 3.814397
• Log P: 3.8160167
• 摩尔折射率: 109.4824 cm^3
• 极化性: 42.544083 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
• 质子受体: 3