N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 714659
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)Cc1cn(cc1)C
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cc1ccn(c1)C)Cc1cccnc1
• InChI: InChI=1S/C25H29N3O4/c1-27-10-7-20(15-27)13-25(29)28(17-21-4-3-9-26-14-21)16-19-5-6-23(24(12-19)30-2)32-22-8-11-31-18-22/h3-7,9-10,12,14-15,22H,8,11,13,16-18H2,1-2H3
• InChIKey: IJMBUTNDQFJQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(1-methylpyrrol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-(1-methyl-1H-pyrrol-3-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2998593
• LogD (pH = 7.4): 2.3711119
• Log P: 2.3721213
• 摩尔折射率: 122.2415 cm^3
• 极化性: 47.178448 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.94
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8