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

• ChemBase编号: 373549
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C27H31NO5S/c1-30-25-12-4-11-24(26(25)31-2)27(29)28(19-22-9-5-14-32-22)18-20-7-3-8-21(17-20)33-15-13-23-10-6-16-34-23/h3-4,6-8,10-12,16-17,22H,5,9,13-15,18-19H2,1-2H3
• InChIKey: NICZKVWTTCHZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 2,3-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: 51.336037 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: 5.07
• LOG S: -5.69
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9