N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 771620
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2OS/c1-3-12-20-18-7-5-4-6-17(18)19(22)21(15-9-10-15)13-16-11-8-14(2)23-16/h3-8,11,15,20H,1,9-10,12-13H2,2H3
• InChIKey: WEMPFKKDQKXOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 17.919521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.873514
• LogD (pH = 7.4): 4.874039
• Log P: 4.874046
• 摩尔折射率: 98.0563 cm^3
• 极化性: 36.224075 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7