N,N-dimethyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 643855
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c(sc(c2)C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(2)13-8-12(18-23-13)16(21)20-6-5-14-11(9-20)7-15(24-14)17(22)19(3)4/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: AVRZCVJVMQFNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(5-isopropyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(5-isopropyl-3-isoxazolyl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2163653
• LogD (pH = 7.4): 2.2163653
• Log P: 2.2163653
• 摩尔折射率: 93.7235 cm^3
• 极化性: 34.26416 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.06
• LOG S: -3.1
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3