4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(thiophen-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 478249
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cscc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cscc1)C
• InChI: InChI=1S/C20H25FN2OS/c1-15(2)19-13-22(11-17-8-10-25-14-17)9-7-20(24)23(19)12-16-3-5-18(21)6-4-16/h3-6,8,10,14-15,19H,7,9,11-13H2,1-2H3
• InChIKey: IWDWBCBWYTYMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(thiophen-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(thiophen-3-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(3-thienylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.430961
• LogD (pH = 7.4): 3.2049735
• Log P: 4.0502105
• 摩尔折射率: 100.3805 cm^3
• 极化性: 38.642357 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5