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

• ChemBase编号: 561404
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: N1(C(=O)COc2nnc(N3CCN(CC3)C3CCCCC3)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H37N5O4/c1-34-23-10-5-7-21-19-32(13-6-18-35-27(21)23)26(33)20-36-25-12-11-24(28-29-25)31-16-14-30(15-17-31)22-8-3-2-4-9-22/h5,7,10-12,22H,2-4,6,8-9,13-20H2,1H3
• InChIKey: DWKIJPZZROMCOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.479984
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.061403792
• LogD (pH = 7.4): 1.8032861
• Log P: 2.9774394
• 摩尔折射率: 140.4831 cm^3
• 极化性: 53.179123 Å^3
• 极化表面积: 80.26 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: 2.59
• LOG S: -3.97
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5