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

• ChemBase编号: 565513
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O3/c1-14(21)15-4-5-16(18-10-15)20-8-9-23-13-17(22,12-20)11-19-6-2-3-7-19/h4-5,10,22H,2-3,6-9,11-13H2,1H3
• InChIKey: MYHCMTSKNSZYFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3796265
• LogD (pH = 7.4): -0.54115367
• Log P: 0.5150976
• 摩尔折射率: 89.5327 cm^3
• 极化性: 34.114773 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: 0.89
• LOG S: -0.86
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4