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

• ChemBase编号: 839873
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(CN(C(=O)CCCN)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-14(2)17-13-22(18(24)4-3-10-21)11-9-19(25)23(17)12-15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13,21H2,1-2H3
• InChIKey: LBGIEORMMHUAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminobutanoyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-aminobutanoyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(4-aminobutanoyl)-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: 1
• LogD (pH = 5.5): -1.6445227
• LogD (pH = 7.4): -1.0844095
• Log P: 1.3737339
• 摩尔折射率: 95.7474 cm^3
• 极化性: 37.147636 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.79
• LOG S: -3.28
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6