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

• ChemBase编号: 529421
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(CN(C(=O)CCCN(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H32FN3O2/c1-16(2)19-15-24(20(26)6-5-12-23(3)4)13-11-21(27)25(19)14-17-7-9-18(22)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3
• InChIKey: ARXFALRSSFLGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)butanoyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(dimethylamino)butanoyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[4-(dimethylamino)butanoyl]-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): -1.223869
• LogD (pH = 7.4): -0.038350586
• Log P: 2.189362
• 摩尔折射率: 105.8167 cm^3
• 极化性: 40.822628 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7