1-(4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 834018
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21N3OS/c1-12-5-6-15-16(8-12)21-19(20-15)17-4-3-7-22(17)10-14-9-18(13(2)23)24-11-14/h5-6,8-9,11,17H,3-4,7,10H2,1-2H3,(H,20,21)
• InChIKey: FZWZMYUBOZDXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 11.613483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8613207
• LogD (pH = 7.4): 3.5760586
• Log P: 3.6002443
• 摩尔折射率: 97.071 cm^3
• 极化性: 38.41006 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4