[(2-butoxy-3-methoxyphenyl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine

• ChemBase编号: 372730
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n12c(nnc1CCCCC2)CNCc1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(CNCc2nnc3n2CCCCC3)cccc1OC
• InChI: InChI=1S/C20H30N4O2/c1-3-4-13-26-20-16(9-8-10-17(20)25-2)14-21-15-19-23-22-18-11-6-5-7-12-24(18)19/h8-10,21H,3-7,11-15H2,1-2H3
• InChIKey: UIFPXIQMMLJHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl]({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• 别名: (2-butoxy-3-methoxybenzyl)(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6684585
• LogD (pH = 7.4): 2.668491
• Log P: 2.72175
• 摩尔折射率: 104.6513 cm^3
• 极化性: 39.942337 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.46
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9