3-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 747103
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(NC[C@@H]1Oc2c(CC1)cccc2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC[C@H]1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C19H22N2O4S/c1-21(2)19(22)15-7-5-8-17(12-15)26(23,24)20-13-16-11-10-14-6-3-4-9-18(14)25-16/h3-9,12,16,20H,10-11,13H2,1-2H3/t16-/m1/s1
• InChIKey: DNRIYQBCVADXTI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.8741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2892027
• LogD (pH = 7.4): 2.2879298
• Log P: 2.289219
• 摩尔折射率: 100.1174 cm^3
• 极化性: 38.96642 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4