1-[(4-methoxyphenyl)methyl]-4-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 318472
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: N1=C(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C25H29N5O5/c1-28-23(31)10-9-22(27-28)25(33)30-15-21(35-17-19-4-3-11-26-12-19)14-29(24(32)16-30)13-18-5-7-20(34-2)8-6-18/h3-8,11-12,21H,9-10,13-17H2,1-2H3
• InChIKey: OJIDHVIDQDZBJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.386948
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.37449458
• LogD (pH = 7.4): 0.4338168
• Log P: 0.43464214
• 摩尔折射率: 127.651 cm^3
• 极化性: 49.117405 Å^3
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.03
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 6