N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 465786
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1ccc(cc1)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C29H33N3O5/c1-34-28-17-22(4-9-27(28)37-26-10-14-36-21-26)19-32(20-23-3-2-11-30-18-23)29(33)24-5-7-25(8-6-24)31-12-15-35-16-13-31/h2-9,11,17-18,26H,10,12-16,19-21H2,1H3
• InChIKey: SHPWLIHAIYTTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-4-(morpholin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-4-(4-morpholinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9056866
• LogD (pH = 7.4): 2.97693
• Log P: 2.9779394
• 摩尔折射率: 142.0377 cm^3
• 极化性: 54.12526 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.86
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8