6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(thiolan-3-yl)-1,4-diazepan-2-one

• ChemBase编号: 643391
• 分子式: C24H29FN2O3S
• 平均质量: 444.5620632
• 单一同位素质量: 444.18829202
• SMILES: N1(C(=O)CN(CC(C1)OCc1c(F)cccc1)C1CCSC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C1CSCC1
• InChI: InChI=1S/C24H29FN2O3S/c1-29-21-8-6-18(7-9-21)12-27-14-22(30-16-19-4-2-3-5-23(19)25)13-26(15-24(27)28)20-10-11-31-17-20/h2-9,20,22H,10-17H2,1H3
• InChIKey: REZOQRSLJZOJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(thiolan-3-yl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(thiolan-3-yl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(tetrahydro-3-thienyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5295554
• LogD (pH = 7.4): 3.0125086
• Log P: 3.220599
• 摩尔折射率: 122.0795 cm^3
• 极化性: 47.379894 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -2.53
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6