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

• ChemBase编号: 369280
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-20(15-7-8-19(22-13-15)23-11-3-4-12-23)21-10-9-16-14-25-17-5-1-2-6-18(17)26-16/h1-2,5-8,13,16H,3-4,9-12,14H2,(H,21,24)
• InChIKey: AGHLQKHWXHIMDB-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-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-pyrrolidin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.614931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.283084
• LogD (pH = 7.4): 2.371507
• Log P: 2.3727689
• 摩尔折射率: 99.7413 cm^3
• 极化性: 37.633694 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5