N-(furan-2-ylmethyl)-6-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 736614
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: C1(C(=O)N(Cc2occc2)C)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C17H19NO4/c1-18(10-15-4-3-7-21-15)17(19)13-8-12-9-14(20-2)5-6-16(12)22-11-13/h3-7,9,13H,8,10-11H2,1-2H3
• InChIKey: LAEVTUNBHLWZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2-furylmethyl)-6-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9461417
• LogD (pH = 7.4): 1.9461417
• Log P: 1.9461417
• 摩尔折射率: 81.6 cm^3
• 极化性: 31.520378 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 2.49
• LOG S: -2.26
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3