4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 661396
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-15-6-7-18-16(2)20(26-19(18)12-15)21(24)23-10-5-11-25-17(14-23)13-22-8-3-4-9-22/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: IDUKPWFYJABERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23054653
• LogD (pH = 7.4): 1.5066344
• Log P: 2.702874
• 摩尔折射率: 102.901 cm^3
• 极化性: 40.25003 Å^3
• 极化表面积: 45.92 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: 2.02
• LOG S: -3.52
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3