1-methyl-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepane

• ChemBase编号: 459265
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H26N2O2/c1-4-6-15-7-8-17-16(13-15)14(2)18(23-17)19(22)21-10-5-9-20(3)11-12-21/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: WVHAKCPHQVESPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepane
• 别名: 1-methyl-4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1424903
• LogD (pH = 7.4): 2.7959065
• Log P: 3.173422
• 摩尔折射率: 93.8483 cm^3
• 极化性: 36.61593 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.2
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 1