4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 528613
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(c(n2c(ccc2C)C)sc2c1CCCC2)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c2CCCCc2sc1n1c(C)ccc1C
• InChI: InChI=1S/C20H26N2O3S/c1-13-7-8-14(2)22(13)20-18(16-5-3-4-6-17(16)26-20)19(24)21-9-10-25-12-15(23)11-21/h7-8,15,23H,3-6,9-12H2,1-2H3
• InChIKey: VXDLVMKQMAMTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothien-3-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3141756
• LogD (pH = 7.4): 3.3141756
• Log P: 3.3141756
• 摩尔折射率: 113.7046 cm^3
• 极化性: 38.959454 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2