4-[5-(1-cyclopentanecarbonylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-oxazepane

• ChemBase编号: 841621
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)C2CCCC2)C(c2sc(C(=O)N3CCCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)C1CCCC1)N1CCOCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-19(15-5-1-2-6-15)22-11-3-7-16(22)17-8-9-18(26-17)20(24)21-10-4-13-25-14-12-21/h8-9,15-16H,1-7,10-14H2
• InChIKey: BMWYZINXLLUEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-cyclopentanecarbonylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-oxazepane
• IUPAC传统名: 4-[5-(1-cyclopentanecarbonylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-oxazepane
• 别名: 4-({5-[1-(cyclopentylcarbonyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4608068
• LogD (pH = 7.4): 2.4608076
• Log P: 2.4608076
• 摩尔折射率: 102.17 cm^3
• 极化性: 39.203274 Å^3
• 极化表面积: 49.85 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: 0.73
• LOG S: -2.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3