[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]dimethylamine

• ChemBase编号: 524078
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cccc2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C12H18N2O3S/c1-14(2)18(15,16)13-8-10-7-11-5-3-4-6-12(11)17-9-10/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: KECWTXKDMBKYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]dimethylamine
• IUPAC传统名: [(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]dimethylamine
• 别名: N'-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.304367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4681819
• LogD (pH = 7.4): 0.46813604
• Log P: 0.468184
• 摩尔折射率: 70.0037 cm^3
• 极化性: 28.178513 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2