2-{1-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 460429
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c1(c(c(CN2CC(CC(=O)O)CNCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCNCC(C1)CC(=O)O
• InChI: InChI=1S/C17H26N2O5/c1-22-14-5-4-13(16(23-2)17(14)24-3)11-19-7-6-18-9-12(10-19)8-15(20)21/h4-5,12,18H,6-11H2,1-3H3,(H,20,21)
• InChIKey: FNNOOWAAEWQWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid
• 别名: [1-(2,3,4-trimethoxybenzyl)-1,4-diazepan-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2860441
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.856512
• LogD (pH = 7.4): -1.9495693
• Log P: -1.9210184
• 摩尔折射率: 90.2939 cm^3
• 极化性: 35.477943 Å^3
• 极化表面积: 80.26 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: 7
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.29
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7