3-cyclopentaneamido-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methylbenzamide

• ChemBase编号: 408642
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(Nc1cc(C(=O)NCC2(CO)CCOCC2)ccc1C)C1CCCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C21H30N2O4/c1-15-6-7-17(12-18(15)23-20(26)16-4-2-3-5-16)19(25)22-13-21(14-24)8-10-27-11-9-21/h6-7,12,16,24H,2-5,8-11,13-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: SKZYMOLJBCZPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methylbenzamide
• IUPAC传统名: 3-cyclopentaneamido-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methylbenzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.742673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9866437
• LogD (pH = 7.4): 1.9866438
• Log P: 1.986644
• 摩尔折射率: 106.0048 cm^3
• 极化性: 39.933876 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.76
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6