N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(1H-pyrazol-5-yl)furan-2-sulfonamide

• ChemBase编号: 653626
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1[nH]ncc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17N3O4S/c21-25(22,17-6-5-16(24-17)14-7-8-18-20-14)19-10-12-9-13-3-1-2-4-15(13)23-11-12/h1-8,12,19H,9-11H2,(H,18,20)
• InChIKey: VKOYTJBGBSWMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(1H-pyrazol-5-yl)furan-2-sulfonamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(2H-pyrazol-3-yl)furan-2-sulfonamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(1H-pyrazol-5-yl)furan-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.200468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6115581
• LogD (pH = 7.4): 1.5561327
• Log P: 1.6123605
• 摩尔折射率: 91.9299 cm^3
• 极化性: 37.16419 Å^3
• 极化表面积: 97.22 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4