4-(3-methoxy-5-methylthiophene-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 657528
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H26N2O4S/c1-13-9-14(22-2)15(24-13)16(20)19-7-8-23-12-17(21,11-19)10-18-5-3-4-6-18/h9,21H,3-8,10-12H2,1-2H3
• InChIKey: CUCSWTQMIPQTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxy-5-methylthiophene-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(3-methoxy-5-methylthiophene-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.034419
• LogD (pH = 7.4): -0.44589847
• Log P: 1.1716845
• 摩尔折射率: 93.8259 cm^3
• 极化性: 35.968597 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4