N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 649275
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)sc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C24H26N2O4S/c1-17-5-8-23(31-17)24(27)26(15-19-4-3-10-25-13-19)14-18-6-7-21(22(12-18)28-2)30-20-9-11-29-16-20/h3-8,10,12-13,20H,9,11,14-16H2,1-2H3
• InChIKey: LUZYQPSPOQLUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-5-methyl-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.574887
• LogD (pH = 7.4): 3.6461287
• Log P: 3.647138
• 摩尔折射率: 120.4808 cm^3
• 极化性: 46.096478 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.11
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7