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

• ChemBase编号: 846669
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(CN(CC(=O)OC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-14(2)17-12-20(13-18(22)23-3)9-4-10-21(17)11-15-5-7-16(19)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3
• InChIKey: DHQWEHAPMBSERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.36
• LOG S: -3.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 90.0007 cm^3
• 极化性: 35.165684 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32574752
• LogD (pH = 7.4): 1.279257
• Log P: 2.8923714