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

• ChemBase编号: 571941
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H24N2O3S/c22-18(16-3-4-17-15(11-16)5-10-25-17)21-8-9-24-14-19(23,13-21)12-20-6-1-2-7-20/h3-5,10-11,23H,1-2,6-9,12-14H2
• InChIKey: DFTSMLMLBDATJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophene-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-benzothiophene-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(1-benzothien-5-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5855086
• LogD (pH = 7.4): -0.0235185
• Log P: 1.6466384
• 摩尔折射率: 98.7566 cm^3
• 极化性: 39.120758 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: 2.78
• LOG S: -2.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3