N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 735401
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c1(oc(cc1)CSC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21NO4S/c1-21-15-5-3-4-13-8-12(10-22-17(13)15)9-19-18(20)16-7-6-14(23-16)11-24-2/h3-7,12H,8-11H2,1-2H3,(H,19,20)
• InChIKey: MHENQIDHOUVFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.926224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3737197
• LogD (pH = 7.4): 2.3737197
• Log P: 2.3737197
• 摩尔折射率: 94.8862 cm^3
• 极化性: 36.22011 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 6