N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide

• ChemBase编号: 577034
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN2C(COCC2)CCC)ccc1
• Canonical SMILES: CCCC1COCCN1Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-5-18-14-26-11-10-24(18)13-16-6-4-7-17(12-16)20(25)21-19-9-8-15(2)22-23-19/h4,6-9,12,18H,3,5,10-11,13-14H2,1-2H3,(H,21,23,25)
• InChIKey: TUKSGUDKAMBMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide
• IUPAC传统名: N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide
• 别名: N-(6-methylpyridazin-3-yl)-3-[(3-propylmorpholin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.146294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3551607
• LogD (pH = 7.4): 2.5970771
• Log P: 2.7000782
• 摩尔折射率: 105.3639 cm^3
• 极化性: 39.137646 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6