1-[(4-fluorophenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 515952
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(nns1)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1snnc1C)C
• InChI: InChI=1S/C19H25FN4OS/c1-13(2)17-12-24(19(25)18-14(3)21-22-26-18)10-4-9-23(17)11-15-5-7-16(20)8-6-15/h5-8,13,17H,4,9-12H2,1-3H3
• InChIKey: APJYJXXJYSBLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4438144
• LogD (pH = 7.4): 2.966162
• Log P: 3.20211
• 摩尔折射率: 102.7623 cm^3
• 极化性: 38.525948 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4