2-(4-methoxy-2-methylphenyl)-2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 589196
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(N2CCN(c3cc(ncc3)C)CCC2)C(=O)O)c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCCN(CC1)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-15-13-18(27-3)5-6-19(15)20(21(25)26)24-10-4-9-23(11-12-24)17-7-8-22-16(2)14-17/h5-8,13-14,20H,4,9-12H2,1-3H3,(H,25,26)
• InChIKey: ISJMRKAQHCNUOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.264418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4893965
• LogD (pH = 7.4): -0.8489296
• Log P: 0.24830213
• 摩尔折射率: 105.7836 cm^3
• 极化性: 40.401394 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.86
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5