N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 641500
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H21NO4/c1-11-6-16(12(2)23-11)18(20)19-9-13-7-14-4-5-15(21-3)8-17(14)22-10-13/h4-6,8,13H,7,9-10H2,1-3H3,(H,19,20)
• InChIKey: VCMKJCIJYKDHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.601341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2177186
• LogD (pH = 7.4): 2.2177188
• Log P: 2.2177188
• 摩尔折射率: 87.7811 cm^3
• 极化性: 33.003513 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.31
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 4