2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-6-methoxyphenoxy}propanoic acid

• ChemBase编号: 573822
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(OC(C(=O)O)C)c(CN2CCN(C3CCCC3)CCC2)cccc1OC
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N2O4/c1-16(21(24)25)27-20-17(7-5-10-19(20)26-2)15-22-11-6-12-23(14-13-22)18-8-3-4-9-18/h5,7,10,16,18H,3-4,6,8-9,11-15H2,1-2H3,(H,24,25)
• InChIKey: ZKBIMVQFRXQGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-6-methoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-6-methoxyphenoxy}propanoic acid
• 别名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-6-methoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2849562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12591863
• LogD (pH = 7.4): 0.17536955
• Log P: 0.17493066
• 摩尔折射率: 105.4343 cm^3
• 极化性: 41.409634 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7