N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 830245
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c12cc(oc1ccc(C(=O)NCC1c3c(CCO1)cccc3)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19NO3/c1-13-10-16-11-15(6-7-18(16)24-13)20(22)21-12-19-17-5-3-2-4-14(17)8-9-23-19/h2-7,10-11,19H,8-9,12H2,1H3,(H,21,22)
• InChIKey: JQCRVHRFANSFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.791791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1834
• LogD (pH = 7.4): 3.1834002
• Log P: 3.1834002
• 摩尔折射率: 92.6598 cm^3
• 极化性: 36.14512 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.67
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 3