propan-2-yl 4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxylate

• ChemBase编号: 720397
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(CN(C(=O)OC(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(OC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O3/c1-13(2)17-12-21(19(24)25-14(3)4)10-9-18(23)22(17)11-15-5-7-16(20)8-6-15/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: YMYJXFKAIOLRDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1648638
• LogD (pH = 7.4): 3.1648638
• Log P: 3.1648638
• 摩尔折射率: 93.7243 cm^3
• 极化性: 36.33599 Å^3
• 极化表面积: 49.85 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: 3.65
• LOG S: -4.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5