3-(benzenesulfonyl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide

• ChemBase编号: 842052
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: S(=O)(=O)(CCC(=O)NCC1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CCS(=O)(=O)c1ccccc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H21NO4S/c21-19(10-11-25(22,23)17-7-2-1-3-8-17)20-13-15-12-16-6-4-5-9-18(16)24-14-15/h1-9,15H,10-14H2,(H,20,21)
• InChIKey: TURQUTUIJWKINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide
• IUPAC传统名: 3-(benzenesulfonyl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(phenylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.041823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8859328
• LogD (pH = 7.4): 1.8859328
• Log P: 1.8859328
• 摩尔折射率: 95.9535 cm^3
• 极化性: 38.110756 Å^3
• 极化表面积: 72.47 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: 2.12
• LOG S: -3.63
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6