N-(cyclobutylmethyl)-2-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 744017
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: n1c(oc2c1ccc(C(=O)N(CC1OCCC1)CC1CCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C25H27FN2O3/c26-21-9-2-1-7-18(21)14-24-27-22-11-10-19(13-23(22)31-24)25(29)28(15-17-5-3-6-17)16-20-8-4-12-30-20/h1-2,7,9-11,13,17,20H,3-6,8,12,14-16H2
• InChIKey: RYZHVUZGDZVDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: N-(cyclobutylmethyl)-2-(2-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.361697
• LogD (pH = 7.4): 4.361699
• Log P: 4.361699
• 摩尔折射率: 115.7716 cm^3
• 极化性: 45.31846 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.45
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7