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

• ChemBase编号: 495286
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C21H27NO3S/c1-2-21(23)22(15-20-7-4-10-24-20)14-18-5-3-6-19(13-18)25-11-8-17-9-12-26-16-17/h3,5-6,9,12-13,16,20H,2,4,7-8,10-11,14-15H2,1H3
• InChIKey: VOCGHHKTOKCOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8965666
• LogD (pH = 7.4): 3.8965669
• Log P: 3.8965669
• 摩尔折射率: 104.6901 cm^3
• 极化性: 40.591885 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.42
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8