N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 658803
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c2c(CNC(=O)C3=C(OCCO3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c1-13-17(26-10-9-25-13)19(24)21-11-14-5-4-8-20-18(14)23-12-22-15-6-2-3-7-16(15)23/h2-8,12H,9-11H2,1H3,(H,21,24)
• InChIKey: YJOUOOBCBRDHMF-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}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.441819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0915709
• LogD (pH = 7.4): 1.2340021
• Log P: 1.2362307
• 摩尔折射率: 107.9812 cm^3
• 极化性: 37.857487 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.33
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4