N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 487359
• 分子式: C22H26N2O5S
• 平均质量: 430.51724
• 单一同位素质量: 430.15624294
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC=C)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H26N2O5S/c1-2-10-24(18-9-11-30(26,27)15-18)22(25)21-13-20(29-23-21)14-28-19-8-7-16-5-3-4-6-17(16)12-19/h2,7-8,12-13,18H,1,3-6,9-11,14-15H2
• InChIKey: OXGWNASUXDOCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4720247
• LogD (pH = 7.4): 2.4720247
• Log P: 2.4720247
• 摩尔折射率: 114.149 cm^3
• 极化性: 43.89224 Å^3
• 极化表面积: 89.71 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: 2.2
• LOG S: -4.1
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7