4-[(2-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 358350
• 分子式: C25H32FN3O4
• 平均质量: 457.5376832
• 单一同位素质量: 457.23768474
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)OC)F)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H32FN3O4/c1-31-22-3-2-21(24(26)12-22)14-28-15-23(33-18-20-4-8-27-9-5-20)16-29(25(30)17-28)13-19-6-10-32-11-7-19/h2-5,8-9,12,19,23H,6-7,10-11,13-18H2,1H3
• InChIKey: ALLMFWWUQWYNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.181761
• LogD (pH = 7.4): 1.7746501
• Log P: 1.7879202
• 摩尔折射率: 123.4744 cm^3
• 极化性: 47.818607 Å^3
• 极化表面积: 64.13 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: 3.19
• LOG S: -1.33
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7