7-methyl-2-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 485144
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: c1([nH]c2c(n1)cccc2C)c1sc(cc1)C1OCCCC1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)c1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H18N2OS/c1-11-5-4-6-12-16(11)19-17(18-12)15-9-8-14(21-15)13-7-2-3-10-20-13/h4-6,8-9,13H,2-3,7,10H2,1H3,(H,18,19)
• InChIKey: AFMDJQCAXSONPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[5-(oxan-2-yl)thiophen-2-yl]-3H-1,3-benzodiazole
• 别名: 7-methyl-2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.070883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3642993
• LogD (pH = 7.4): 4.4912014
• Log P: 4.493193
• 摩尔折射率: 95.1646 cm^3
• 极化性: 34.533104 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.17
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2