N-methyl-N-(prop-2-en-1-yl)-3-{[1-(pyrrolidin-1-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 517145
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(NC(CN1CCCC1)C)c1cc(C(=O)N(CC=C)C)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)S(=O)(=O)NC(CN1CCCC1)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-10-20(3)18(22)16-8-7-9-17(13-16)25(23,24)19-15(2)14-21-11-5-6-12-21/h4,7-9,13,15,19H,1,5-6,10-12,14H2,2-3H3
• InChIKey: RPGQFAABYWLKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(prop-2-en-1-yl)-3-{[1-(pyrrolidin-1-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC传统名: N-methyl-N-(prop-2-en-1-yl)-3-{[1-(pyrrolidin-1-yl)propan-2-yl]sulfamoyl}benzamide
• 别名: N-allyl-N-methyl-3-{[(1-methyl-2-pyrrolidin-1-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.871779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5790128
• LogD (pH = 7.4): 1.1444625
• Log P: 1.6732119
• 摩尔折射率: 101.126 cm^3
• 极化性: 39.251465 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7