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

• ChemBase编号: 838877
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)Cc1ccon1
• InChI: InChI=1S/C21H22N4O4/c1-25(13-16-9-11-28-24-16)20-7-6-15(12-23-20)21(26)22-10-8-17-14-27-18-4-2-3-5-19(18)29-17/h2-7,9,11-12,17H,8,10,13-14H2,1H3,(H,22,26)
• InChIKey: IVKCUFDHPAXYRD-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-[methyl(1,2-oxazol-3-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[methyl(1,2-oxazol-3-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(3-isoxazolylmethyl)(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.609176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0531614
• LogD (pH = 7.4): 2.1362836
• Log P: 2.1374617
• 摩尔折射率: 107.7327 cm^3
• 极化性: 40.287235 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.53
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7