1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 424508
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C20H29FN2O3/c21-18-7-5-17(6-8-18)14-22-9-3-10-23(12-11-22)20(24)16-25-15-19-4-1-2-13-26-19/h5-8,19H,1-4,9-16H2
• InChIKey: QIYNBSQRHYKFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 1-(4-fluorobenzyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.80713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12879448
• LogD (pH = 7.4): 1.6473173
• Log P: 1.8803543
• 摩尔折射率: 99.3129 cm^3
• 极化性: 38.44438 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6