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

• ChemBase编号: 736016
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(sc1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H26FN3OS/c1-14(2)19-12-23(11-18-13-26-15(3)22-18)9-8-20(25)24(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3
• InChIKey: ACKNCXFZVBVJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 1.7519152
• LogD (pH = 7.4): 3.0217195
• Log P: 3.133098
• 摩尔折射率: 102.4016 cm^3
• 极化性: 39.540043 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: 3.16
• LOG S: -4.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5