5-(4-chloro-2-methoxyphenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 864712
• 分子式: C23H20ClN3O4
• 平均质量: 437.8756
• 单一同位素质量: 437.11423382
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H20ClN3O4/c1-27(13-16-5-3-4-15-12-25-9-8-19(15)16)23(28)20-11-18(31-26-20)14-30-21-7-6-17(24)10-22(21)29-2/h3-12H,13-14H2,1-2H3
• InChIKey: LFPNTPMFOPGQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(5-isoquinolinylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.341531
• LogD (pH = 7.4): 3.449469
• Log P: 3.4510877
• 摩尔折射率: 117.127 cm^3
• 极化性: 45.533043 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6