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

• ChemBase编号: 427443
• 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(OCCc3sccc3)ccc2)CC2OCCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C27H31NO5S/c1-30-21-10-11-26(31-2)25(17-21)27(29)28(19-23-8-4-13-32-23)18-20-6-3-7-22(16-20)33-14-12-24-9-5-15-34-24/h3,5-7,9-11,15-17,23H,4,8,12-14,18-19H2,1-2H3
• InChIKey: OCLKUGDTGZWIRC-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-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 2,5-dimethoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-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): 4.8673024
• LogD (pH = 7.4): 4.8673024
• Log P: 4.8673024
• 摩尔折射率: 133.5546 cm^3
• 极化性: 51.333656 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: -5.71
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9