N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 531091
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: c12c(c(co1)CC(=O)N(CC1(CO)CCOCC1)C)c(cc(c2C)C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cc1coc2c1c(C)cc(c2C)C)C
• InChI: InChI=1S/C21H29NO4/c1-14-9-15(2)19-17(11-26-20(19)16(14)3)10-18(24)22(4)12-21(13-23)5-7-25-8-6-21/h9,11,23H,5-8,10,12-13H2,1-4H3
• InChIKey: KSVHVGIAMQJNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4698076
• LogD (pH = 7.4): 2.4698076
• Log P: 2.4698076
• 摩尔折射率: 102.4122 cm^3
• 极化性: 40.196846 Å^3
• 极化表面积: 62.91 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: 2.4
• LOG S: -3.87
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5