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

• ChemBase编号: 375128
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(oc(cc1)COC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H21NO5/c1-21-11-15-5-6-16(24-15)18(20)19-9-12-7-13-3-4-14(22-2)8-17(13)23-10-12/h3-6,8,12H,7,9-11H2,1-2H3,(H,19,20)
• InChIKey: STQBOYOYOMBKHS-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]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.87274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5343752
• LogD (pH = 7.4): 1.534375
• Log P: 1.5343752
• 摩尔折射率: 88.8038 cm^3
• 极化性: 33.869057 Å^3
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.32
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 6