1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one

• ChemBase编号: 426637
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H30N6O4/c1-34-21-7-4-6-20-18-32(12-5-17-35-26(20)21)25(33)19-36-24-10-9-23(28-29-24)31-15-13-30(14-16-31)22-8-2-3-11-27-22/h2-4,6-11H,5,12-19H2,1H3
• InChIKey: LWBYXIUPIZLXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: 10-methoxy-5-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 16.479984
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.5784508
• LogD (pH = 7.4): 2.4041295
• Log P: 2.4460742
• 摩尔折射率: 138.124 cm^3
• 极化性: 51.183502 Å^3
• 极化表面积: 93.15 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -5.03
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 5