N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 794524
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: c1(CN(C(=O)C2CC=CCC2)CCN(C)C)c(ccs1)C
• Canonical SMILES: CN(CCN(C(=O)C1CCC=CC1)Cc1sccc1C)C
• InChI: InChI=1S/C17H26N2OS/c1-14-9-12-21-16(14)13-19(11-10-18(2)3)17(20)15-7-5-4-6-8-15/h4-5,9,12,15H,6-8,10-11,13H2,1-3H3
• InChIKey: LGSVULVBKBOZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.48382944
• LogD (pH = 7.4): 2.2392251
• Log P: 3.3380647
• 摩尔折射率: 91.1409 cm^3
• 极化性: 34.596947 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6