1-cyclobutanecarbonyl-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 578105
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: s1c(ccc1CN1CCN(C(=O)C2CCC2)CCC1)C1OCCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H28N2O2S/c22-19(15-4-1-5-15)21-10-3-9-20(11-12-21)14-16-7-8-18(24-16)17-6-2-13-23-17/h7-8,15,17H,1-6,9-14H2
• InChIKey: XJXHYKJAHVJVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61417997
• LogD (pH = 7.4): 2.2732494
• Log P: 2.6596432
• 摩尔折射率: 97.2399 cm^3
• 极化性: 37.845448 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4