1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 652001
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)Cc2cnccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O3/c21-16(10-15-4-3-5-18-11-15)20-8-9-23-14-17(22,13-20)12-19-6-1-2-7-19/h3-5,11,22H,1-2,6-10,12-14H2
• InChIKey: NZILTGZGPSBLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-(pyridin-3-ylacetyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.791123
• LogD (pH = 7.4): -2.1616225
• Log P: -0.4668935
• 摩尔折射率: 87.311 cm^3
• 极化性: 34.12816 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.8
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4