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

• ChemBase编号: 780521
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C23H25N5O4/c29-21-9-8-20(25-26-21)23(31)28-14-19(32-16-17-5-2-1-3-6-17)13-27(22(30)15-28)12-18-7-4-10-24-11-18/h1-7,10-11,19H,8-9,12-16H2,(H,26,29)
• InChIKey: VWSVYORMPSGGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.06
• 极化表面积: 104.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.642145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29636472
• LogD (pH = 7.4): 0.3676057
• Log P: 0.36863732
• 摩尔折射率: 116.2911 cm^3
• 极化性: 44.744602 Å^3
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 6