N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 329364
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C27H30N2O4/c1-19-6-2-3-7-20(19)18-29-14-12-27(13-15-29)11-10-21(33-27)17-28-26(31)25-16-23(30)22-8-4-5-9-24(22)32-25/h2-9,16,21H,10-15,17-18H2,1H3,(H,28,31)
• InChIKey: HXQMRHQTBDTRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-oxochromene-2-carboxamide
• 别名: N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.544761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33446097
• LogD (pH = 7.4): 2.054899
• Log P: 3.3208988
• 摩尔折射率: 128.5615 cm^3
• 极化性: 49.191628 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.94
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5