4-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 625022
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C(=O)(c1cc(NC2Cc3c(OC2)cccc3)ccn1)NCc1occc1
• Canonical SMILES: O=C(c1nccc(c1)NC1COc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C20H19N3O3/c24-20(22-12-17-5-3-9-25-17)18-11-15(7-8-21-18)23-16-10-14-4-1-2-6-19(14)26-13-16/h1-9,11,16H,10,12-13H2,(H,21,23)(H,22,24)
• InChIKey: FVSYVXFRPYAZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-3-ylamino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(3,4-dihydro-2H-chromen-3-ylamino)-N-(2-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.357372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1444008
• LogD (pH = 7.4): 2.2159412
• Log P: 2.2169433
• 摩尔折射率: 98.2335 cm^3
• 极化性: 36.700485 Å^3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.78
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5