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

• ChemBase编号: 688042
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC1CC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CC1CC1)C
• InChI: InChI=1S/C19H27FN2O/c1-14(2)18-13-21(11-15-3-4-15)10-9-19(23)22(18)12-16-5-7-17(20)8-6-16/h5-8,14-15,18H,3-4,9-13H2,1-2H3
• InChIKey: IIRTZVFMGJEDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(cyclopropylmethyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06464392
• LogD (pH = 7.4): 1.5924207
• Log P: 3.3258727
• 摩尔折射率: 90.6041 cm^3
• 极化性: 35.191715 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.63
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5