7-chloro-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 850767
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2oc3c(c2C)cc(cc3Cl)C)nc(n1)C
• InChI: InChI=1S/C18H18ClN3O3/c1-9-6-13-10(2)16(25-17(13)14(19)7-9)18(24)20-5-4-12-8-15(23)22-11(3)21-12/h6-8H,4-5H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: YXSJZVNYOHOYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7053208
• LogD (pH = 7.4): 3.7053235
• Log P: 3.705334
• 摩尔折射率: 96.0118 cm^3
• 极化性: 36.850685 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4