N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 406496
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: C(=O)(c1cc2cc(oc2cc1)C)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-10-14-11-13(2-3-16(14)26-12)19(25)21-15-6-8-24(9-7-15)18-5-4-17(20)22-23-18/h2-5,10-11,15H,6-9H2,1H3,(H,21,25)
• InChIKey: SXNDGBCEGNSTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5452192
• LogD (pH = 7.4): 2.5454078
• Log P: 2.5454102
• 摩尔折射率: 103.8595 cm^3
• 极化性: 38.67524 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3