N-cyclopropyl-2,6-dimethoxy-N-{[4-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 431959
• 分子式: C24H25NO4S
• 平均质量: 423.5246
• 单一同位素质量: 423.15042929
• SMILES: C(=O)(c1c(OC)cccc1OC)N(C1CC1)Cc1ccc(OCc2cscc2)cc1
• Canonical SMILES: COc1cccc(c1C(=O)N(C1CC1)Cc1ccc(cc1)OCc1ccsc1)OC
• InChI: InChI=1S/C24H25NO4S/c1-27-21-4-3-5-22(28-2)23(21)24(26)25(19-8-9-19)14-17-6-10-20(11-7-17)29-15-18-12-13-30-16-18/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3
• InChIKey: XXVXNRRDUXYANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,6-dimethoxy-N-{[4-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-2,6-dimethoxy-N-{[4-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-2,6-dimethoxy-N-[4-(3-thienylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.493177
• LogD (pH = 7.4): 4.493177
• Log P: 4.493177
• 摩尔折射率: 117.8616 cm^3
• 极化性: 45.189297 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.2
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7