4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 616304
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H27N3O4/c1-16-18(19(22-28-16)17-7-3-2-4-8-17)20(25)24-11-12-27-15-21(26,14-24)13-23-9-5-6-10-23/h2-4,7-8,26H,5-6,9-15H2,1H3
• InChIKey: UVJUUIKQNQTWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8180962
• LogD (pH = 7.4): -0.21122563
• Log P: 1.367796
• 摩尔折射率: 106.7724 cm^3
• 极化性: 41.66662 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.31
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4