2-(cyclopent-2-en-1-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 624333
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: n1c(csc1C)CN(C(=O)CC1C=CCC1)C
• Canonical SMILES: CN(C(=O)CC1CCC=C1)Cc1csc(n1)C
• InChI: InChI=1S/C13H18N2OS/c1-10-14-12(9-17-10)8-15(2)13(16)7-11-5-3-4-6-11/h3,5,9,11H,4,6-8H2,1-2H3
• InChIKey: HGTHEUXGZSUEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-cyclopent-2-en-1-yl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.499497
• LogD (pH = 7.4): 1.5004673
• Log P: 1.5004797
• 摩尔折射率: 70.2917 cm^3
• 极化性: 26.678007 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.36
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4