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

• ChemBase编号: 353765
• 分子式: C30H32N4O3S
• 平均质量: 528.66508
• 单一同位素质量: 528.2195119
• SMILES: n1c(scc1CC(=O)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3S/c35-29(20-27-23-38-30(32-27)25-8-2-1-3-9-25)34(22-26-10-4-5-12-31-26)21-24-7-6-11-28(19-24)37-18-15-33-13-16-36-17-14-33/h1-12,19,23H,13-18,20-22H2
• InChIKey: BZBNPVVZEIOZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.84
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 159.0221 cm^3
• 极化性: 58.451534 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0739017
• LogD (pH = 7.4): 4.2036805
• Log P: 4.2760353