4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 325306
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: C(=O)(c1cc(NCc2cc3c(OCO3)cc2)ccn1)NCc1occc1
• Canonical SMILES: O=C(c1nccc(c1)NCc1ccc2c(c1)OCO2)NCc1ccco1
• InChI: InChI=1S/C19H17N3O4/c23-19(22-11-15-2-1-7-24-15)16-9-14(5-6-20-16)21-10-13-3-4-17-18(8-13)26-12-25-17/h1-9H,10-12H2,(H,20,21)(H,22,23)
• InChIKey: JSPAPHGDOTZGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.358459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7466285
• LogD (pH = 7.4): 1.8199159
• Log P: 1.8209445
• 摩尔折射率: 95.081 cm^3
• 极化性: 35.63391 Å^3
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 6