1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 628121
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H26N2O/c1-18-8-4-9-19(11-10-18)14-15-7-12-20-17-6-3-2-5-16(17)13-15/h2-3,5-6,15H,4,7-14H2,1H3
• InChIKey: LQIXSXFYDYYHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• 别名: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4768027
• LogD (pH = 7.4): -0.21281701
• Log P: 2.2887204
• 摩尔折射率: 84.0754 cm^3
• 极化性: 32.804684 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.72
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2