2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 530006
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H26N6O3/c31-24(30-15-16-32-20-6-2-1-5-19(20)17-30)18-33-23-9-8-22(26-27-23)29-13-11-28(12-14-29)21-7-3-4-10-25-21/h1-10H,11-18H2
• InChIKey: QMVUMEAMSBINHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: 4-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.459366
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.6761622
• LogD (pH = 7.4): 2.5018408
• Log P: 2.5437858
• 摩尔折射率: 126.7954 cm^3
• 极化性: 46.811855 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.93
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5