4-(morpholin-4-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 375995
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C29H33N3O4/c33-29(25-7-9-26(10-8-25)31-14-17-34-18-15-31)32(21-24-3-1-13-30-19-24)20-23-5-11-27(12-6-23)36-22-28-4-2-16-35-28/h1,3,5-13,19,28H,2,4,14-18,20-22H2
• InChIKey: PHMQSVPVVHBQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(morpholin-4-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-morpholinyl)-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5807207
• LogD (pH = 7.4): 3.651964
• Log P: 3.6529732
• 摩尔折射率: 140.2191 cm^3
• 极化性: 53.441174 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.63
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9