4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 426691
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(cc(o1)CN1CC(CN2CCCC2)(O)COCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-17-4-6-18(7-5-17)20-12-19(27-22-20)13-24-10-11-26-16-21(25,15-24)14-23-8-2-3-9-23/h4-7,12,25H,2-3,8-11,13-16H2,1H3
• InChIKey: SFQNGQHQTDDYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.283749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7867815
• LogD (pH = 7.4): 0.08848807
• Log P: 2.2450614
• 摩尔折射率: 106.2123 cm^3
• 极化性: 42.18957 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.77
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5