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

• ChemBase编号: 416067
• 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)CN2CCOCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H28N2O4/c1-15-4-5-18-16(2)20(27-19(18)12-15)21(24)23-6-3-9-26-17(14-23)13-22-7-10-25-11-8-22/h4-5,12,17H,3,6-11,13-14H2,1-2H3
• InChIKey: BZPCSNITJBFCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2352743
• LogD (pH = 7.4): 2.0470417
• Log P: 2.078576
• 摩尔折射率: 104.4345 cm^3
• 极化性: 40.941364 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.71
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3