N-(furan-2-ylmethyl)-8-methoxy-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 844102
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C22H22N2O4/c1-26-20-9-4-6-16-12-17(15-28-21(16)20)22(25)24(14-19-8-5-11-27-19)13-18-7-2-3-10-23-18/h2-11,17H,12-15H2,1H3
• InChIKey: WEEIHWSOWYYJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-8-methoxy-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-8-methoxy-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2-furylmethyl)-8-methoxy-N-(2-pyridinylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5167437
• LogD (pH = 7.4): 2.5341868
• Log P: 2.5344143
• 摩尔折射率: 103.5335 cm^3
• 极化性: 40.206024 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.56
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6