2-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 516629
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1ncccc1)CC1OCCC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H23N3O3/c26-22(16-8-9-19-20(12-16)28-21(24-19)15-6-7-15)25(14-18-5-3-11-27-18)13-17-4-1-2-10-23-17/h1-2,4,8-10,12,15,18H,3,5-7,11,13-14H2
• InChIKey: MNFLUQOSBWCHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.509905
• LogD (pH = 7.4): 2.527353
• Log P: 2.5275805
• 摩尔折射率: 103.623 cm^3
• 极化性: 41.081043 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6