N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 400075
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(c(OCc2ncccc2)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccn1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C25H28N2O4S/c1-18-10-13-32-24(18)25(28)27(16-21-7-5-12-30-21)15-19-8-9-22(23(14-19)29-2)31-17-20-6-3-4-11-26-20/h3-4,6,8-11,13-14,21H,5,7,12,15-17H2,1-2H3
• InChIKey: OIMAZJYLLZOQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-[3-methoxy-4-(2-pyridinylmethoxy)benzyl]-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1056595
• LogD (pH = 7.4): 4.113433
• Log P: 4.113533
• 摩尔折射率: 124.5881 cm^3
• 极化性: 47.92995 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.42
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8