2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 582717
• 分子式: C27H31NO5S
• 平均质量: 481.60374
• 单一同位素质量: 481.1922941
• SMILES: c1(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1)OC
• InChI: InChI=1S/C27H31NO5S/c1-30-22-8-9-26(31-2)25(16-22)27(29)28(18-24-7-4-12-32-24)17-21-5-3-6-23(15-21)33-13-10-20-11-14-34-19-20/h3,5-6,8-9,11,14-16,19,24H,4,7,10,12-13,17-18H2,1-2H3
• InChIKey: TWXVUDXYLWQRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 2,5-dimethoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.734863
• LogD (pH = 7.4): 4.734863
• Log P: 4.734863
• 摩尔折射率: 133.6601 cm^3
• 极化性: 51.33052 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.67
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9