2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 725412
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2CCN(C(c3cc4c(OCCO4)cc3)C(=O)O)CCC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N4O4/c24-18(25)17(14-3-4-15-16(13-14)27-12-11-26-15)22-7-2-8-23(10-9-22)19-20-5-1-6-21-19/h1,3-6,13,17H,2,7-12H2,(H,24,25)
• InChIKey: GEMNZYSNHBKVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.54736316
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0582167
• LogD (pH = 7.4): -1.0880663
• Log P: -1.0586267
• 摩尔折射率: 99.4123 cm^3
• 极化性: 37.819267 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.12
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4