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

• ChemBase编号: 718608
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H28F2N2O2/c1-13(2)16-12-24(10-4-9-23(16)11-14-5-6-14)20(25)15-7-8-17(26-3)19(22)18(15)21/h7-8,13-14,16H,4-6,9-12H2,1-3H3
• InChIKey: FKJWPKURYLIXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.074891835
• LogD (pH = 7.4): 1.5207407
• Log P: 3.3906977
• 摩尔折射率: 98.0977 cm^3
• 极化性: 37.211224 Å^3
• 极化表面积: 32.78 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: 3.31
• LOG S: -4.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5