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

• ChemBase编号: 422370
• 分子式: C24H33NO3S
• 平均质量: 415.58872
• 单一同位素质量: 415.21811492
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)CC
• InChI: InChI=1S/C24H33NO3S/c1-3-20(4-2)24(26)25(18-22-10-6-13-27-22)17-19-8-5-9-21(16-19)28-14-12-23-11-7-15-29-23/h5,7-9,11,15-16,20,22H,3-4,6,10,12-14,17-18H2,1-2H3
• InChIKey: VQOBDJLUZXOFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.461129
• LogD (pH = 7.4): 5.4611297
• Log P: 5.4611297
• 摩尔折射率: 118.3611 cm^3
• 极化性: 46.116913 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.24
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9