6-methoxy-N-[4-(pyridin-2-yl)butyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 463235
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)NCCCCc2ncccc2)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-8-9-19-15(13-18)12-16(14-25-19)20(23)22-11-5-3-7-17-6-2-4-10-21-17/h2,4,6,8-10,13,16H,3,5,7,11-12,14H2,1H3,(H,22,23)
• InChIKey: ORAQVGPKTHAPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[4-(pyridin-2-yl)butyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[4-(pyridin-2-yl)butyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[4-(2-pyridinyl)butyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.289761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.163648
• LogD (pH = 7.4): 2.4897442
• Log P: 2.4962611
• 摩尔折射率: 95.6887 cm^3
• 极化性: 37.349857 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.29
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7