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

• ChemBase编号: 739515
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-13-15(23-12-17-13)4-5-16(21)19-7-3-9-22-14(10-19)11-20-8-2-6-18-20/h2,6,8,12,14H,3-5,7,9-11H2,1H3
• InChIKey: MYBCRPMXKIYWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7489195
• LogD (pH = 7.4): 0.7493761
• Log P: 0.74938196
• 摩尔折射率: 99.9227 cm^3
• 极化性: 34.057648 Å^3
• 极化表面积: 60.25 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: 0.87
• LOG S: -2.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5