4-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 385994
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: S(=O)(=O)(c1ccc(c2n(CC3c4c(CCO3)cccc4)ccn2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O3S/c1-21-27(24,25)17-8-6-16(7-9-17)20-22-11-12-23(20)14-19-18-5-3-2-4-15(18)10-13-26-19/h2-9,11-12,19,21H,10,13-14H2,1H3
• InChIKey: KZGLESTZHKZBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazol-2-yl]-N-methylbenzenesulfonamide
• 别名: 4-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-imidazol-2-yl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.052183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1759322
• LogD (pH = 7.4): 2.6925569
• Log P: 2.710082
• 摩尔折射率: 114.7016 cm^3
• 极化性: 41.279766 Å^3
• 极化表面积: 73.22 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: 2.6
• LOG S: -4.22
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4