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

• ChemBase编号: 454184
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)COCC2OCCC2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H27FN2O3/c20-17-6-4-16(5-7-17)13-21-8-2-9-22(11-10-21)19(23)15-24-14-18-3-1-12-25-18/h4-7,18H,1-3,8-15H2
• InChIKey: SRAILAHZKBEOEK-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-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 1-(4-fluorobenzyl)-4-[(tetrahydro-2-furanylmethoxy)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): -0.3157742
• LogD (pH = 7.4): 1.2027487
• Log P: 1.4357857
• 摩尔折射率: 94.7119 cm^3
• 极化性: 36.609142 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: 1.56
• LOG S: -3.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6