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

• ChemBase编号: 385613
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H30ClN3O3/c26-20-14-19-15-21(32-23(19)22(16-20)18-4-8-27-9-5-18)17-28-24(30)25(6-2-1-3-7-25)29-10-12-31-13-11-29/h4-5,8-9,14,16,21H,1-3,6-7,10-13,15,17H2,(H,28,30)
• InChIKey: CHVKKYAYMBMPQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.588639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4847443
• LogD (pH = 7.4): 3.6051664
• Log P: 3.6711063
• 摩尔折射率: 124.2362 cm^3
• 极化性: 49.93077 Å^3

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.88