4-cyclobutaneamido-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 343961
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)CC1CCCO1)C
• InChI: InChI=1S/C21H31N3O3/c1-23(2)12-13-24(15-19-7-4-14-27-19)21(26)17-8-10-18(11-9-17)22-20(25)16-5-3-6-16/h8-11,16,19H,3-7,12-15H2,1-2H3,(H,22,25)
• InChIKey: AEXADWQMWQODRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.455998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6837021
• LogD (pH = 7.4): 1.0716904
• Log P: 2.170547
• 摩尔折射率: 108.0668 cm^3
• 极化性: 40.901653 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8