3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 624720
• 分子式: C27H31N3O6S
• 平均质量: 525.61654
• 单一同位素质量: 525.19335673
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C27H31N3O6S/c1-18(20-6-8-23(34-4)9-7-20)29-27(31)21-14-22(16-24(15-21)37(32,33)30(2)3)28-17-19-5-10-25-26(13-19)36-12-11-35-25/h5-10,13-16,18,28H,11-12,17H2,1-4H3,(H,29,31)/t18-/m1/s1
• InChIKey: BAPOSKXQXMBSCY-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.22913
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.794617
• LogD (pH = 7.4): 2.7947044
• Log P: 2.7947056
• 摩尔折射率: 143.2428 cm^3
• 极化性: 54.814335 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.89
• LOG S: -6.39
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 7