5-({3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase编号: 336886
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(C(=O)N2CC(CN3CCCC3)CCC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C24H28N4O3/c29-24(28-12-4-5-18(16-28)15-27-10-1-2-11-27)22-13-20(31-26-22)17-30-23-7-3-6-19-14-25-9-8-21(19)23/h3,6-9,13-14,18H,1-2,4-5,10-12,15-17H2
• InChIKey: UURYSRNLJHMWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC传统名: 5-({3-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• 别名: 5-[(3-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2309431
• LogD (pH = 7.4): 0.032044798
• Log P: 2.2150023
• 摩尔折射率: 118.9577 cm^3
• 极化性: 46.354652 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6