2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 681485
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(c2cc(OCC)ccc2)C(=O)O)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)C(N1CCCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-2-27-19-6-3-5-18(15-19)20(21(25)26)24-12-4-11-23(13-14-24)16-17-7-9-22-10-8-17/h3,5-10,15,20H,2,4,11-14,16H2,1H3,(H,25,26)
• InChIKey: MWWQXMXSEGZUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (3-ethoxyphenyl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (3-ethoxyphenyl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1815429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61049634
• LogD (pH = 7.4): -0.51848346
• Log P: -0.5174991
• 摩尔折射率: 105.0136 cm^3
• 极化性: 40.940548 Å^3
• 极化表面积: 65.9 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: 2.13
• LOG S: -4.48
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7