N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 782617
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OC2)cccc3)ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H17N3O3S/c1-17-8-14(15-10-17)21(18,19)16-7-11-6-12-4-2-3-5-13(12)20-9-11/h2-5,8,10-11,16H,6-7,9H2,1H3
• InChIKey: VNLQLNDDAJXKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methylimidazole-4-sulfonamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.680956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.289891
• LogD (pH = 7.4): 1.271308
• Log P: 1.291076
• 摩尔折射率: 79.7496 cm^3
• 极化性: 31.1374 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.2
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3