N-methyl-5-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 864157
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-23(14-17-7-4-6-16-5-2-3-8-19(16)17)21(25)20-13-18(27-22-20)15-24-9-11-26-12-10-24/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: GORFMVNSOOMNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(1-naphthylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2078724
• LogD (pH = 7.4): 2.375858
• Log P: 2.3784814
• 摩尔折射率: 104.5573 cm^3
• 极化性: 40.621986 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: 0.26
• LOG S: -3.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5