N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 719181
• 分子式: C20H16N4O3S
• 平均质量: 392.43104
• 单一同位素质量: 392.09431139
• SMILES: n1(c2c(CNC(=O)c3c4c(cs3)OCCO4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H16N4O3S/c25-20(18-17-16(11-28-18)26-8-9-27-17)22-10-13-4-3-7-21-19(13)24-12-23-14-5-1-2-6-15(14)24/h1-7,11-12H,8-10H2,(H,22,25)
• InChIKey: NVCSNDAIMQDFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.384539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.598067
• LogD (pH = 7.4): 2.7404983
• Log P: 2.742727
• 摩尔折射率: 114.5537 cm^3
• 极化性: 40.588398 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.76
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4