methyl 3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 547123
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)OC)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-14(2)17-13-21(11-9-19(24)25-3)10-8-18(23)22(17)12-15-4-6-16(20)7-5-15/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: UILMQCXIFJFIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27854753
• LogD (pH = 7.4): 1.4947791
• Log P: 2.4061854
• 摩尔折射率: 94.2152 cm^3
• 极化性: 36.715057 Å^3
• 极化表面积: 49.85 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: 3.01
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7