N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(furan-2-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 406235
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCc2occc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccco1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-21(15-7-8-20(23-12-15)24-13-16-4-3-11-26-16)22-10-9-17-14-27-18-5-1-2-6-19(18)28-17/h1-8,11-12,17H,9-10,13-14H2,(H,22,25)(H,23,24)
• InChIKey: YVFLXACAHWDUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(furan-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(furan-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-furylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.628744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.001167
• LogD (pH = 7.4): 2.11475
• Log P: 2.1164253
• 摩尔折射率: 104.969 cm^3
• 极化性: 39.30962 Å^3
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.86
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 7