1-(oxolane-2-carbonyl)-4-(thiophen-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 817789
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(=O)(N1CCN(Cc2cscc2)CCC1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C15H22N2O2S/c18-15(14-3-1-9-19-14)17-6-2-5-16(7-8-17)11-13-4-10-20-12-13/h4,10,12,14H,1-3,5-9,11H2
• InChIKey: JWWFHRHEMJTRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-(thiophen-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-(thiophen-3-ylmethyl)-1,4-diazepane
• 别名: 1-(tetrahydrofuran-2-ylcarbonyl)-4-(3-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7734329
• LogD (pH = 7.4): 0.88589
• Log P: 1.2726904
• 摩尔折射率: 80.6329 cm^3
• 极化性: 31.215614 Å^3
• 极化表面积: 32.78 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: 0.85
• LOG S: -2.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3