4-(5-chlorothiophene-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 602574
• 分子式: C15H21ClN2O3S
• 平均质量: 344.85684
• 单一同位素质量: 344.09614122
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H21ClN2O3S/c16-13-4-3-12(22-13)14(19)18-7-8-21-11-15(20,10-18)9-17-5-1-2-6-17/h3-4,20H,1-2,5-11H2
• InChIKey: ZXEFAXKKYASJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chlorothiophene-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-chlorothiophene-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-chloro-2-thienyl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7482568
• LogD (pH = 7.4): -0.15566927
• Log P: 1.4535356
• 摩尔折射率: 86.2711 cm^3
• 极化性: 33.657383 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3