2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 443310
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C(c1cccc2c1OCC2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N4O3/c24-18(25)16(15-5-1-4-14-6-13-26-17(14)15)22-9-3-10-23(12-11-22)19-20-7-2-8-21-19/h1-2,4-5,7-8,16H,3,6,9-13H2,(H,24,25)
• InChIKey: JUGSDQICYREULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.7069417
• Log P: -0.68952185
• 摩尔折射率: 98.2277 cm^3
• 极化性: 37.039318 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.69726175
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.68923396

Provided by Chembridge

• Log P: 2.78
• LOG S: -6.23
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1