N-(cyclobutylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 391993
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C24H27N3O4/c28-24(27(14-17-4-1-5-17)15-19-7-3-11-29-19)22-12-20(31-26-22)16-30-23-8-2-6-18-13-25-10-9-21(18)23/h2,6,8-10,12-13,17,19H,1,3-5,7,11,14-16H2
• InChIKey: YLDIKVMXATUNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclobutylmethyl)-5-[(5-isoquinolinyloxy)methyl]-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8820338
• LogD (pH = 7.4): 2.9234157
• Log P: 2.9239762
• 摩尔折射率: 116.0441 cm^3
• 极化性: 45.5232 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.61
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8