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

• ChemBase编号: 677715
• 分子式: C21H30FN3S
• 平均质量: 375.5464032
• 单一同位素质量: 375.2144472
• SMILES: N1(C(CN(Cc2nc(sc2)CC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1scc(n1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3S/c1-4-21-23-19(15-26-21)13-24-10-5-11-25(20(14-24)16(2)3)12-17-6-8-18(22)9-7-17/h6-9,15-16,20H,4-5,10-14H2,1-3H3
• InChIKey: USUAAQSQDRWVSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3003505
• LogD (pH = 7.4): 2.9260073
• Log P: 4.5568323
• 摩尔折射率: 107.5134 cm^3
• 极化性: 41.68012 Å^3
• 极化表面积: 19.37 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: 3.99
• LOG S: -4.34
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6