{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 343299
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(cnn1)CCOC)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: COCCn1cnnc1CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H26N4O2/c1-21(13-18-20-19-14-22(18)8-10-23-2)12-15-7-9-24-17-6-4-3-5-16(17)11-15/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: IIKOTPJIXUWQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68514967
• LogD (pH = 7.4): 0.93969494
• Log P: 1.2770596
• 摩尔折射率: 96.2107 cm^3
• 极化性: 36.28074 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.44
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7