2-(1H-pyrazol-1-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-oxazepane

• ChemBase编号: 624335
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H23N3O2S/c22-18(17-11-14-5-1-2-6-16(14)24-17)20-8-4-10-23-15(12-20)13-21-9-3-7-19-21/h3,7,9,11,15H,1-2,4-6,8,10,12-13H2
• InChIKey: FFLAEAIYPRRDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-oxazepane
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8994915
• LogD (pH = 7.4): 2.8996189
• Log P: 2.8996205
• 摩尔折射率: 105.8425 cm^3
• 极化性: 35.749283 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3