N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 557544
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)(CC1)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C19H20ClN3O2S/c1-19(4-5-19)17(24)22-10-13-8-12-7-11(9-14(20)16(12)25-13)15-3-6-21-18(23-15)26-2/h3,6-7,9,13H,4-5,8,10H2,1-2H3,(H,22,24)
• InChIKey: OASNBFOPWPYPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methylcyclopropane-1-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.280748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2931437
• LogD (pH = 7.4): 4.293512
• Log P: 4.2935166
• 摩尔折射率: 103.733 cm^3
• 极化性: 41.4472 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4