1-(2-ethoxyethyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 453105
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCOCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOCCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-4-24-12-11-21-10-9-19(23)22(18(14-21)15(2)3)13-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3
• InChIKey: AAFOJGCENNRXFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07059142
• LogD (pH = 7.4): 1.8364544
• Log P: 2.8551278
• 摩尔折射率: 94.4542 cm^3
• 极化性: 36.618565 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7