N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 508176
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: N1(c2nnc(OCC(=O)NC[C@@H]3Oc4c(CC3)cccc4)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(NC[C@H]1CCc2c(O1)cccc2)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28N6O3/c32-24(27-17-20-9-8-19-5-1-2-6-21(19)34-20)18-33-25-11-10-23(28-29-25)31-15-13-30(14-16-31)22-7-3-4-12-26-22/h1-7,10-12,20H,8-9,13-18H2,(H,27,32)/t20-/m1/s1
• InChIKey: NBILUYACRPQBFX-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.743843
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.2454832
• LogD (pH = 7.4): 3.0711617
• Log P: 3.1131065
• 摩尔折射率: 130.9249 cm^3
• 极化性: 48.577766 Å^3
• 极化表面积: 92.71 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: 2.71
• LOG S: -6.77
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7