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

• ChemBase编号: 609514
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C28H33NO4S/c1-31-27-10-3-2-7-24(27)11-12-28(30)29(20-26-9-5-15-32-26)19-23-6-4-8-25(18-23)33-16-13-22-14-17-34-21-22/h2-4,6-8,10,14,17-18,21,26H,5,9,11-13,15-16,19-20H2,1H3
• InChIKey: IHTAPWNUBZAUCH-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-3-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)propanamide
• 别名: 3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 5.317268
• LogD (pH = 7.4): 5.3172684
• Log P: 5.3172684
• 摩尔折射率: 135.8493 cm^3
• 极化性: 52.700665 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: -6.19
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 11