N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 705658
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-12-9-15(10-18(13(12)2)26(20,23)24)19(22)21-11-16-8-7-14-5-3-4-6-17(14)25-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,21,22)(H2,20,23,24)/t16-/m1/s1
• InChIKey: ONDIHRWQAAUAJP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8687012
• LogD (pH = 7.4): 2.8680694
• Log P: 2.8687096
• 摩尔折射率: 100.4064 cm^3
• 极化性: 38.818005 Å^3
• 极化表面积: 98.49 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: 2
• Log P: 2.97
• LOG S: -4.47
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4