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

• ChemBase编号: 356816
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(C(=O)N(Cc2cc(OCCN3CCOCC3)ccc2)Cc2ncccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C25H29N3O3S/c1-20-8-9-24(32-20)25(29)28(19-22-6-2-3-10-26-22)18-21-5-4-7-23(17-21)31-16-13-27-11-14-30-15-12-27/h2-10,17H,11-16,18-19H2,1H3
• InChIKey: WPCURGDUKPSCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-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): 2.5832384
• LogD (pH = 7.4): 3.712848
• Log P: 3.785199
• 摩尔折射率: 126.9789 cm^3
• 极化性: 48.77424 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: -3.36
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9