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

• ChemBase编号: 583720
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N(C(=O)c1occc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccco1)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C24H27N3O4/c28-24(23-8-4-13-31-23)27(19-21-6-1-2-9-25-21)18-20-5-3-7-22(17-20)30-16-12-26-10-14-29-15-11-26/h1-9,13,17H,10-12,14-16,18-19H2
• InChIKey: JRZWBHVFROPHMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0847443
• LogD (pH = 7.4): 2.2143526
• Log P: 2.2867033
• 摩尔折射率: 117.4236 cm^3
• 极化性: 45.219994 Å^3
• 极化表面积: 68.04 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: 1.67
• LOG S: -2.53
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9