N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 684581
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1cncnc1
• InChI: InChI=1S/C21H25ClN4O2/c1-26-6-4-2-3-5-19(26)21(27)25-12-17-8-15-7-14(9-18(22)20(15)28-17)16-10-23-13-24-11-16/h7,9-11,13,17,19H,2-6,8,12H2,1H3,(H,25,27)
• InChIKey: PUBRSARJYVJKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.398809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16899559
• LogD (pH = 7.4): 1.9360385
• Log P: 2.663242
• 摩尔折射率: 109.4172 cm^3
• 极化性: 43.579315 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.8
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4