4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 739235
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC1)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O5S/c1-18(2)26(22,23)20-9-7-19(8-10-20)17(21)14-11-13-5-4-6-15(24-3)16(13)25-12-14/h4-6,14H,7-12H2,1-3H3
• InChIKey: RAUKTWBHHNJADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27822897
• LogD (pH = 7.4): -0.2782276
• Log P: -0.2782276
• 摩尔折射率: 97.0869 cm^3
• 极化性: 38.601425 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -3.02
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 2