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

• ChemBase编号: 514316
• 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)OCc2cc(OC)ccc2)Cc2ncccc2)CCC(=O)N1C
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)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(35-17-18-6-5-8-20(12-18)34-2)14-29(24(32)16-30)13-19-7-3-4-11-26-19/h3-8,11-12,21H,9-10,13-17H2,1-2H3
• InChIKey: DWQBSYXJPUSAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.37112
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4984301
• LogD (pH = 7.4): 0.5158865
• Log P: 0.516114
• 摩尔折射率: 127.1288 cm^3
• 极化性: 49.11817 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: -3.42
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 6