N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopropanesulfonamide

• ChemBase编号: 357951
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: S(=O)(=O)(C1CC1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C14H19NO4S/c1-18-12-3-2-11-6-10(9-19-14(11)7-12)8-15-20(16,17)13-4-5-13/h2-3,7,10,13,15H,4-6,8-9H2,1H3
• InChIKey: SNWSJRJBLNQHCA-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]cyclopropanesulfonamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopropanesulfonamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.0819435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.089157
• LogD (pH = 7.4): 1.089078
• Log P: 1.0891579
• 摩尔折射率: 75.3576 cm^3
• 极化性: 30.304214 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 1.56
• LOG S: -2.7
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4