2-(2-methoxy-5-methylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 845903
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(N2CCN(Cc3ccncc3)CCC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)Cc1ccncc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-16-4-5-19(27-2)18(14-16)20(21(25)26)24-11-3-10-23(12-13-24)15-17-6-8-22-9-7-17/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: YCBWXLNASWLWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (2-methoxy-5-methylphenyl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2070093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44140115
• LogD (pH = 7.4): -0.36211956
• Log P: -0.3604619
• 摩尔折射率: 105.3062 cm^3
• 极化性: 40.863186 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.42
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6