3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 413421
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC1CNCCOC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCC1CNCCOC1
• InChI: InChI=1S/C17H22N2O3/c1-11-3-4-14-12(2)16(22-15(14)7-11)17(20)19-9-13-8-18-5-6-21-10-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: BMERDEIJJRIMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.558924
• LogD (pH = 7.4): -0.52354074
• Log P: 1.6244115
• 摩尔折射率: 85.1904 cm^3
• 极化性: 33.610153 Å^3
• 极化表面积: 63.5 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: 2
• Log P: 1.97
• LOG S: -3.09
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 3