3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 826815
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c12c(onc2C)nc(cc1C(=O)NCc1c2c(sc1)CCCC2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C18H19N3O2S/c1-10-7-14(16-11(2)21-23-18(16)20-10)17(22)19-8-12-9-24-15-6-4-3-5-13(12)15/h7,9H,3-6,8H2,1-2H3,(H,19,22)
• InChIKey: WHNSLNCUVUYXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.882515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9331224
• LogD (pH = 7.4): 2.933124
• Log P: 2.933124
• 摩尔折射率: 93.9202 cm^3
• 极化性: 35.21946 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.69
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3