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

• ChemBase编号: 850142
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H25N3O4/c1-23(11-12-25-2)19-8-7-15(13-22-19)20(24)21-10-9-16-14-26-17-5-3-4-6-18(17)27-16/h3-8,13,16H,9-12,14H2,1-2H3,(H,21,24)
• InChIKey: MTAIERKACDVOAU-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-[(2-methoxyethyl)(methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-methoxyethyl)(methyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(2-methoxyethyl)(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.616444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8282039
• LogD (pH = 7.4): 1.9187009
• Log P: 1.9199958
• 摩尔折射率: 103.2438 cm^3
• 极化性: 39.066555 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8