N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 386096
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-26(14-20-12-18-7-4-5-9-22(18)30-20)24(28)21-16-29-23(25-21)15-27-11-10-17-6-2-3-8-19(17)13-27/h2-9,16,20H,10-15H2,1H3
• InChIKey: ONGGGFMSNOGOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4906676
• LogD (pH = 7.4): 3.1040456
• Log P: 3.12161
• 摩尔折射率: 114.5911 cm^3
• 极化性: 43.72893 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.49
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5