1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 363738
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: c1(CN2CCN(CC3CC(OCC3)(C)C)CCC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H31FN2O/c1-20(2)14-17(8-13-24-20)15-22-9-5-10-23(12-11-22)16-18-6-3-4-7-19(18)21/h3-4,6-7,17H,5,8-16H2,1-2H3
• InChIKey: AYCRXVAKLJHQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(2-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43608037
• LogD (pH = 7.4): 0.52068204
• Log P: 3.0833623
• 摩尔折射率: 98.0831 cm^3
• 极化性: 38.044144 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.35
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4