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

• ChemBase编号: 317036
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nccs1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1nccs1)C
• InChI: InChI=1S/C19H24FN3OS/c1-14(2)17-12-22(13-18-21-8-10-25-18)9-7-19(24)23(17)11-15-3-5-16(20)6-4-15/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3
• InChIKey: PTVDCFVPZOFEDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6771052
• LogD (pH = 7.4): 2.903133
• Log P: 3.0017278
• 摩尔折射率: 97.8101 cm^3
• 极化性: 37.786114 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5