2-methoxyethyl 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxylate

• ChemBase编号: 553018
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N1(C(CN(C(=O)OCCOC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COCCOC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O3/c1-15(2)18-14-22(19(23)25-12-11-24-3)10-4-9-21(18)13-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3
• InChIKey: POJGBOTVVIUQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carboxylate
• 别名: 2-methoxyethyl 4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51613253
• LogD (pH = 7.4): 2.2876663
• Log P: 3.067704
• 摩尔折射率: 96.0853 cm^3
• 极化性: 37.328915 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7