3-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 402155
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C25H29N3O3S/c1-20-8-16-32-24(20)25(29)28(19-22-6-2-3-9-26-22)18-21-5-4-7-23(17-21)31-15-12-27-10-13-30-14-11-27/h2-9,16-17H,10-15,18-19H2,1H3
• InChIKey: XADPHOAXGSBIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.450799
• LogD (pH = 7.4): 3.5804086
• Log P: 3.6527596
• 摩尔折射率: 126.9638 cm^3
• 极化性: 48.77052 Å^3
• 极化表面积: 54.9 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: 2.76
• LOG S: -3.18
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9