2-cyclopentyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 420801
• 分子式: C32H39N3O3
• 平均质量: 513.67036
• 单一同位素质量: 513.29914212
• SMILES: C(=O)(N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C32H39N3O3/c36-32(31(28-12-4-5-13-28)27-10-2-1-3-11-27)35(25-29-14-6-7-16-33-29)24-26-9-8-15-30(23-26)38-22-19-34-17-20-37-21-18-34/h1-3,6-11,14-16,23,28,31H,4-5,12-13,17-22,24-25H2
• InChIKey: KMQUSHJYDIIWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-2-phenyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7046232
• LogD (pH = 7.4): 4.8342547
• Log P: 4.9066076
• 摩尔折射率: 150.208 cm^3
• 极化性: 58.894554 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.15
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 11