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

• ChemBase编号: 484732
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S1(=O)(=O)CC(CNC(=O)c2noc(c2)CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N3O5S/c18-14(15-8-11-1-6-23(19,20)10-11)13-7-12(22-16-13)9-17-2-4-21-5-3-17/h7,11H,1-6,8-10H2,(H,15,18)
• InChIKey: QHINVDSEAHTQRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.83242
• LogD (pH = 7.4): -1.6641473
• Log P: -1.6615125
• 摩尔折射率: 84.546 cm^3
• 极化性: 32.67234 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: -3.29
• LOG S: -0.2
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5