N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 730896
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N3O5S/c1-16(11-2-7-23(19,20)10-11)14(18)13-8-12(22-15-13)9-17-3-5-21-6-4-17/h8,11H,2-7,9-10H2,1H3
• InChIKey: ZOJRKYAITCLNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.563627
• LogD (pH = 7.4): -1.5554898
• Log P: -1.555385
• 摩尔折射率: 84.0455 cm^3
• 极化性: 32.672287 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -3.86
• LOG S: 0.28
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4