{[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-oxazepan-6-yl]methyl}dimethylamine

• ChemBase编号: 581167
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N2CC(CN(C)C)COCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-5-6-16-14(2)18(24-17(16)9-13)19(22)21-7-8-23-12-15(11-21)10-20(3)4/h5-6,9,15H,7-8,10-12H2,1-4H3
• InChIKey: ZAPVVWRKKVPDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• 别名: ({4-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0649089
• LogD (pH = 7.4): 0.4138017
• Log P: 2.2311354
• 摩尔折射率: 95.3818 cm^3
• 极化性: 37.29502 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: 1.15
• LOG S: -2.59
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3