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

• ChemBase编号: 514878
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: N(C(=O)CC)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C21H27NO3S/c1-2-21(23)22(16-19-8-4-11-24-19)15-17-6-3-7-18(14-17)25-12-10-20-9-5-13-26-20/h3,5-7,9,13-14,19H,2,4,8,10-12,15-16H2,1H3
• InChIKey: FANJIAMHGXBGPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.45

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.029006
• LogD (pH = 7.4): 4.029006
• Log P: 4.029006
• 摩尔折射率: 104.5846 cm^3
• 极化性: 40.59504 Å^3
• 极化表面积: 38.77 Å^2