1-(cyclopropylmethyl)-4-(2,3-difluoro-4-methylbenzoyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 315038
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(c(c(cc1)C)F)F
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C20H28F2N2O/c1-13(2)17-12-24(10-4-9-23(17)11-15-6-7-15)20(25)16-8-5-14(3)18(21)19(16)22/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3
• InChIKey: MYLISWMIVQRBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2,3-difluoro-4-methylbenzoyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(2,3-difluoro-4-methylbenzoyl)-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-(2,3-difluoro-4-methylbenzoyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7383138
• LogD (pH = 7.4): 2.1702147
• Log P: 4.0617905
• 摩尔折射率: 96.6757 cm^3
• 极化性: 36.429115 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4