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

• ChemBase编号: 500730
• 分子式: C28H33NO4S
• 平均质量: 479.63092
• 单一同位素质量: 479.21302954
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C28H33NO4S/c1-31-27-12-3-2-8-23(27)13-14-28(30)29(21-25-10-5-16-32-25)20-22-7-4-9-24(19-22)33-17-15-26-11-6-18-34-26/h2-4,6-9,11-12,18-19,25H,5,10,13-17,20-21H2,1H3
• InChIKey: HTSFCXMKSHLHQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4497075
• LogD (pH = 7.4): 5.4497075
• Log P: 5.4497075
• 摩尔折射率: 135.7438 cm^3
• 极化性: 52.703842 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -6.23
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 11