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

• ChemBase编号: 450795
• 分子式: C21H28FN3OS
• 平均质量: 389.5299232
• 单一同位素质量: 389.19371175
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(sc1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCc1scc(n1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3OS/c1-4-20-23-18(14-27-20)12-24-10-9-21(26)25(19(13-24)15(2)3)11-16-5-7-17(22)8-6-16/h5-8,14-15,19H,4,9-13H2,1-3H3
• InChIKey: IBTKFHQHVJDJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-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): 2.5082502
• LogD (pH = 7.4): 3.7348752
• Log P: 3.8336337
• 摩尔折射率: 107.0285 cm^3
• 极化性: 41.37732 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6