N-cyclopropyl-4-[(dipropylamino)methyl]-N-(oxan-4-yl)benzamide

• ChemBase编号: 323110
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N(C1CC1)C1CCOCC1)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(C1CC1)C1CCOCC1)CCC
• InChI: InChI=1S/C22H34N2O2/c1-3-13-23(14-4-2)17-18-5-7-19(8-6-18)22(25)24(20-9-10-20)21-11-15-26-16-12-21/h5-8,20-21H,3-4,9-17H2,1-2H3
• InChIKey: DXTKZZRLQHRGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(dipropylamino)methyl]-N-(oxan-4-yl)benzamide
• IUPAC传统名: N-cyclopropyl-4-[(dipropylamino)methyl]-N-(oxan-4-yl)benzamide
• 别名: N-cyclopropyl-4-[(dipropylamino)methyl]-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.024443934
• LogD (pH = 7.4): 1.1206151
• Log P: 3.3980463
• 摩尔折射率: 107.7044 cm^3
• 极化性: 41.54509 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9