3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 768287
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C17H27N3O3S/c1-14-16(24-13-18-14)3-4-17(21)20-5-2-8-23-15(12-20)11-19-6-9-22-10-7-19/h13,15H,2-12H2,1H3
• InChIKey: ANKKIYXPSWZZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-(4-morpholinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60537195
• LogD (pH = 7.4): 0.28110301
• Log P: 0.3199451
• 摩尔折射率: 94.0239 cm^3
• 极化性: 36.509697 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5