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

• ChemBase编号: 613284
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(N1CCN(CC1)C)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H23N3O3S/c1-17-6-8-18(9-7-17)22(19,20)16-11-13-10-14-4-2-3-5-15(14)21-12-13/h2-5,13,16H,6-12H2,1H3
• InChIKey: RMZODXUQDRBHTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.750219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47122893
• LogD (pH = 7.4): 0.2879725
• Log P: 0.3153036
• 摩尔折射率: 86.0538 cm^3
• 极化性: 34.422157 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2