N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 691448
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(C(=O)N(Cc2cc(OCCN3CCOCC3)ccc2)Cc2ncccc2)scnc1
• Canonical SMILES: O=C(c1scnc1)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C23H26N4O3S/c28-23(22-15-24-18-31-22)27(17-20-5-1-2-7-25-20)16-19-4-3-6-21(14-19)30-13-10-26-8-11-29-12-9-26/h1-7,14-15,18H,8-13,16-17H2
• InChIKey: MFZIFOPVWCWSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.815724
• LogD (pH = 7.4): 1.9453379
• Log P: 2.017689
• 摩尔折射率: 120.0252 cm^3
• 极化性: 46.15245 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.9
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9