4-(5-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 647542
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(sc(nc1)N1CCOCC1)c1n(ccn1)CCc1cnccc1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)c1nccn1CCc1cccnc1
• InChI: InChI=1S/C17H19N5OS/c1-2-14(12-18-4-1)3-6-21-7-5-19-16(21)15-13-20-17(24-15)22-8-10-23-11-9-22/h1-2,4-5,7,12-13H,3,6,8-11H2
• InChIKey: NCWSYSXNZJKEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[2-(pyridin-3-yl)ethyl]imidazol-2-yl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-{5-[1-(2-pyridin-3-ylethyl)-1H-imidazol-2-yl]-1,3-thiazol-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6700298
• LogD (pH = 7.4): 2.1197948
• Log P: 2.1279762
• 摩尔折射率: 104.1907 cm^3
• 极化性: 35.892464 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.48
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5