6-methoxy-3-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 859483
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O4/c1-14-18-6-5-16(25-2)12-19(18)27-20(14)21(24)22-15-7-9-23(10-8-15)13-17-4-3-11-26-17/h5-6,12,15,17H,3-4,7-11,13H2,1-2H3,(H,22,24)
• InChIKey: ULWWZLGRECJQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2161045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9365075
• LogD (pH = 7.4): 0.8169639
• Log P: 1.927832
• 摩尔折射率: 103.9619 cm^3
• 极化性: 41.002205 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5