N-(1,4-dioxan-2-ylmethyl)-N,3,6,7-tetramethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 369419
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)ccc(c2C)C)CC1COCCO1
• InChI: InChI=1S/C18H23NO4/c1-11-5-6-15-13(3)17(23-16(15)12(11)2)18(20)19(4)9-14-10-21-7-8-22-14/h5-6,14H,7-10H2,1-4H3
• InChIKey: RREOWBAWLXSTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,3,6,7-tetramethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,3,6,7-tetramethyl-1-benzofuran-2-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,3,6,7-tetramethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.684918
• LogD (pH = 7.4): 2.684918
• Log P: 2.684918
• 摩尔折射率: 88.5602 cm^3
• 极化性: 34.54248 Å^3
• 极化表面积: 51.91 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: 1.6
• LOG S: -2.88
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3