N-cyclopropyl-N-(oxan-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 763432
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(c1oc(cc1)CSc1ncccn1)N(C1CC1)C1CCOCC1
• Canonical SMILES: O=C(N(C1CC1)C1CCOCC1)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H21N3O3S/c22-17(21(13-2-3-13)14-6-10-23-11-7-14)16-5-4-15(24-16)12-25-18-19-8-1-9-20-18/h1,4-5,8-9,13-14H,2-3,6-7,10-12H2
• InChIKey: BKZNNRIFDQJAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(oxan-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(oxan-4-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-cyclopropyl-5-[(pyrimidin-2-ylthio)methyl]-N-(tetrahydro-2H-pyran-4-yl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5264482
• LogD (pH = 7.4): 1.5265163
• Log P: 1.5265172
• 摩尔折射率: 97.0699 cm^3
• 极化性: 36.760876 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6