N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 864292
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OC2)c(OC)ccc3)ncn(c1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNS(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C15H19N3O4S/c1-18-8-14(16-10-18)23(19,20)17-7-11-6-12-4-3-5-13(21-2)15(12)22-9-11/h3-5,8,10-11,17H,6-7,9H2,1-2H3
• InChIKey: DAXGPEMZQQETOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methylimidazole-4-sulfonamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.680956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1322198
• LogD (pH = 7.4): 1.1136366
• Log P: 1.1334047
• 摩尔折射率: 86.2128 cm^3
• 极化性: 33.682365 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 0.71
• LOG S: -2.27
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4