N'-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)butanediamide

• ChemBase编号: 790952
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: s1c(ccc1C)CN(C(=O)CCC(=O)NC1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCC(=O)NC1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H26N2O2S/c1-3-12-20(13-16-9-8-14(2)23-16)18(22)11-10-17(21)19-15-6-4-5-7-15/h3,8-9,15H,1,4-7,10-13H2,2H3,(H,19,21)
• InChIKey: HKTAUCJZKUBELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)succinamide
• 别名: N-allyl-N'-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.660022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0278268
• LogD (pH = 7.4): 3.027827
• Log P: 3.027827
• 摩尔折射率: 94.0062 cm^3
• 极化性: 36.13128 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8