3-(1-benzothiophen-3-yl)-N-(oxolan-2-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 560642
• 分子式: C21H19N5O2S
• 平均质量: 405.47286
• 单一同位素质量: 405.12594587
• SMILES: n1(nnnc1)c1cc(c2csc3c2cccc3)cc(C(=O)NCC2OCCC2)c1
• Canonical SMILES: O=C(c1cc(cc(c1)n1cnnn1)c1csc2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C21H19N5O2S/c27-21(22-11-17-4-3-7-28-17)15-8-14(9-16(10-15)26-13-23-24-25-26)19-12-29-20-6-2-1-5-18(19)20/h1-2,5-6,8-10,12-13,17H,3-4,7,11H2,(H,22,27)
• InChIKey: GCQCZKKGKBHVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-3-yl)-N-(oxolan-2-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(1-benzothiophen-3-yl)-N-(oxolan-2-ylmethyl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 3-(1-benzothien-3-yl)-N-(tetrahydro-2-furanylmethyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 摩尔折射率: 113.699 cm^3
• 极化性: 44.776455 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.115763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0268254
• LogD (pH = 7.4): 3.0268257
• Log P: 3.0268257

Provided by Chembridge

• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.2