N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 794491
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H17NO3/c1-11-13(7-9-19-11)16(18)17-10-15-14-5-3-2-4-12(14)6-8-20-15/h2-5,7,9,15H,6,8,10H2,1H3,(H,17,18)
• InChIKey: LMTHTBBSBFUECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447748
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1645222
• LogD (pH = 7.4): 2.1645222
• Log P: 2.1645222
• 摩尔折射率: 76.3321 cm^3
• 极化性: 28.642603 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: 2.58
• LOG S: -3.38
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 3