N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 341190
• 分子式: C24H35NO3
• 平均质量: 385.5396
• 单一同位素质量: 385.26169399
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1)C1CCCCC1
• InChI: InChI=1S/C24H35NO3/c1-24(16-27-17-24)18-28-22-13-7-8-19(14-22)15-25(21-11-5-6-12-21)23(26)20-9-3-2-4-10-20/h7-8,13-14,20-21H,2-6,9-12,15-18H2,1H3
• InChIKey: LWLMAGPAFULZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopentyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6745315
• LogD (pH = 7.4): 4.674535
• Log P: 4.674535
• 摩尔折射率: 111.1321 cm^3
• 极化性: 43.86338 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7