3-(3-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 717339
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H27FN2O3/c20-17-5-3-4-16(12-17)6-7-18(23)22-10-11-25-15-19(24,14-22)13-21-8-1-2-9-21/h3-5,12,24H,1-2,6-11,13-15H2
• InChIKey: IGDMZYPAURBRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(3-fluorophenyl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.905146
• LogD (pH = 7.4): -0.3555327
• Log P: 1.3380495
• 摩尔折射率: 94.2853 cm^3
• 极化性: 36.540607 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5