4-(2,6-dimethoxypyridine-3-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 562658
• 分子式: C24H30FN3O5
• 平均质量: 459.5105032
• 单一同位素质量: 459.2169493
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C24H30FN3O5/c1-16(2)11-27-12-18(33-15-17-7-5-6-8-20(17)25)13-28(14-22(27)29)24(30)19-9-10-21(31-3)26-23(19)32-4/h5-10,16,18H,11-15H2,1-4H3
• InChIKey: VHVOWERXWQNDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyridine-3-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,6-dimethoxypyridine-3-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-6-[(2-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433306
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.998273
• LogD (pH = 7.4): 2.998276
• Log P: 2.998276
• 摩尔折射率: 121.3444 cm^3
• 极化性: 46.22617 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.22
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5