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

• ChemBase编号: 522451
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-15-18-7-6-16(25-2)12-19(18)27-20(15)21(24)23-10-5-11-26-17(14-23)13-22-8-3-4-9-22/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: CWLOKFZSWLWPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90252894
• LogD (pH = 7.4): 0.8344036
• Log P: 2.0317812
• 摩尔折射率: 104.323 cm^3
• 极化性: 41.00211 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 1.41
• LOG S: -3.12
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 4