N-cyclopropyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 514512
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O2S/c23-18(22(15-3-4-15)13-16-20-6-11-25-16)17(14-2-1-5-19-12-14)21-7-9-24-10-8-21/h1-2,5-6,11-12,15,17H,3-4,7-10,13H2
• InChIKey: VBCSFLJPDMOEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(4-morpholinyl)-2-(3-pyridinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66793364
• LogD (pH = 7.4): 0.72996897
• Log P: 0.7308157
• 摩尔折射率: 95.323 cm^3
• 极化性: 37.204502 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6