5-fluoro-2-[1-(3-methoxy-5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 452132
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H18FN3O2S/c1-10-8-15(24-2)16(25-10)18(23)22-7-3-4-14(22)17-20-12-6-5-11(19)9-13(12)21-17/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: JMVFANHOAJTGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-(3-methoxy-5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(3-methoxy-5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4074988
• LogD (pH = 7.4): 3.5150533
• Log P: 3.5166626
• 摩尔折射率: 93.692 cm^3
• 极化性: 36.3359 Å^3
• 极化表面积: 58.22 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: 2.99
• LOG S: -4.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3