N-methyl-4-{[2-(oxan-2-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 448749
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC=C)C)cc1)NCCC1OCCCC1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)S(=O)(=O)NCCC1CCCCO1)C
• InChI: InChI=1S/C18H26N2O4S/c1-3-13-20(2)18(21)15-7-9-17(10-8-15)25(22,23)19-12-11-16-6-4-5-14-24-16/h3,7-10,16,19H,1,4-6,11-14H2,2H3
• InChIKey: SHINHPIHNGEEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[2-(oxan-2-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-methyl-4-{[2-(oxan-2-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-methyl-4-({[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.891641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7552966
• LogD (pH = 7.4): 1.7540742
• Log P: 1.7553123
• 摩尔折射率: 98.8682 cm^3
• 极化性: 38.43468 Å^3
• 极化表面积: 75.71 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: 1.39
• LOG S: -3.06
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7