3-[(cyclohex-3-en-1-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 781015
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)C)C)cc(c1)NCC1CC=CCC1)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(NCC2CCC=CC2)cc(c1)S(=O)(=O)N(C)C)C(c1ccccn1)C
• InChI: InChI=1S/C24H32N4O3S/c1-18(23-12-8-9-13-25-23)28(4)24(29)20-14-21(26-17-19-10-6-5-7-11-19)16-22(15-20)32(30,31)27(2)3/h5-6,8-9,12-16,18-19,26H,7,10-11,17H2,1-4H3
• InChIKey: GQBMQWKAOILULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohex-3-en-1-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(cyclohex-3-en-1-ylmethyl)amino]-5-(dimethylsulfamoyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-[(3-cyclohexen-1-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-methyl-N-[1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.795471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.690578
• LogD (pH = 7.4): 2.7065902
• Log P: 2.7067976
• 摩尔折射率: 130.3639 cm^3
• 极化性: 49.395283 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.96
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7