N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 626171
• 分子式: C24H29ClN4O3
• 平均质量: 456.96506
• 单一同位素质量: 456.19281849
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)C1(N2CCOCC2)CCCCC1)c1ncccn1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H29ClN4O3/c25-18-13-17-14-19(32-21(17)20(15-18)22-26-7-4-8-27-22)16-28-23(30)24(5-2-1-3-6-24)29-9-11-31-12-10-29/h4,7-8,13,15,19H,1-3,5-6,9-12,14,16H2,(H,28,30)
• InChIKey: RKNRSWXLJGQIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.464089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1228077
• LogD (pH = 7.4): 3.1992133
• Log P: 3.2645543
• 摩尔折射率: 133.3323 cm^3
• 极化性: 48.38793 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5