[4-(5-methyl-4-phenylthiophene-3-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 591574
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)N2CC(COCC2)CO)c(c(sc1)C)c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C18H21NO3S/c1-13-17(15-5-3-2-4-6-15)16(12-23-13)18(21)19-7-8-22-11-14(9-19)10-20/h2-6,12,14,20H,7-11H2,1H3
• InChIKey: WHUDLGKAKUDBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methyl-4-phenylthiophene-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(5-methyl-4-phenylthiophene-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4899497
• LogD (pH = 7.4): 2.4899497
• Log P: 2.4899497
• 摩尔折射率: 92.1523 cm^3
• 极化性: 36.159035 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3