N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide

• ChemBase编号: 687722
• 分子式: C24H31NO3S
• 平均质量: 413.57284
• 单一同位素质量: 413.20246486
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(OCc2sccc2)cc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1ccc(cc1)OCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H31NO3S/c26-24(20-6-2-1-3-7-20)25(17-22-8-4-14-27-22)16-19-10-12-21(13-11-19)28-18-23-9-5-15-29-23/h5,9-13,15,20,22H,1-4,6-8,14,16-18H2
• InChIKey: BPBVHDZXUSJJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-[4-(2-thienylmethoxy)benzyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1533103
• LogD (pH = 7.4): 5.1533113
• Log P: 5.1533113
• 摩尔折射率: 116.2945 cm^3
• 极化性: 45.468094 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: -5.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8