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

• ChemBase编号: 480100
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCC2Cc3c(OC2)cccc3)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-2-26(23,24)21-17-9-7-15(8-10-17)19(22)20-12-14-11-16-5-3-4-6-18(16)25-13-14/h3-10,14,21H,2,11-13H2,1H3,(H,20,22)
• InChIKey: WFDFRQRIKYITRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-ethanesulfonamidobenzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-ethanesulfonamidobenzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-[(ethylsulfonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.214287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7180836
• LogD (pH = 7.4): 1.7123073
• Log P: 1.7181582
• 摩尔折射率: 100.0607 cm^3
• 极化性: 39.070858 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5