N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide

• ChemBase编号: 610956
• 分子式: C24H31NO3S
• 平均质量: 413.57284
• 单一同位素质量: 413.20246486
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1cccc(c1)OCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C24H31NO3S/c26-24(21-7-2-1-3-8-21)25(16-23-10-5-12-27-23)15-19-6-4-9-22(14-19)28-17-20-11-13-29-18-20/h4,6,9,11,13-14,18,21,23H,1-3,5,7-8,10,12,15-17H2
• InChIKey: YXFLIDCNSVBSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.020871
• LogD (pH = 7.4): 5.020872
• Log P: 5.020872
• 摩尔折射率: 116.5104 cm^3
• 极化性: 45.46446 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.6
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8