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

• ChemBase编号: 504487
• 分子式: C25H33NO3S
• 平均质量: 427.59942
• 单一同位素质量: 427.21811492
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C25H33NO3S/c27-25(22-7-2-1-3-8-22)26(18-24-10-5-13-28-24)17-21-6-4-9-23(16-21)29-14-11-20-12-15-30-19-20/h4,6,9,12,15-16,19,22,24H,1-3,5,7-8,10-11,13-14,17-18H2
• InChIKey: XXAZBGGXQHIFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.309532
• LogD (pH = 7.4): 5.309533
• Log P: 5.309533
• 摩尔折射率: 121.2654 cm^3
• 极化性: 47.2271 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.57
• LOG S: -5.91
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9