4-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 481738
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: N1=C(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C23H31N5O5/c1-26-21(29)5-4-20(25-26)23(31)28-14-19(33-16-18-3-2-8-24-11-18)13-27(22(30)15-28)12-17-6-9-32-10-7-17/h2-3,8,11,17,19H,4-7,9-10,12-16H2,1H3
• InChIKey: CQANYRIITLFBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431503
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.77052045
• LogD (pH = 7.4): -0.7111982
• Log P: -0.71037287
• 摩尔折射率: 119.8687 cm^3
• 极化性: 46.21567 Å^3
• 极化表面积: 104.64 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: 1.74
• LOG S: -2.18
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 6