N-({8-[(2-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 359374
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(OCC)cccc3)CC2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C23H31N3O3S/c1-3-28-21-7-5-4-6-18(21)15-26-12-10-23(11-13-26)9-8-19(29-23)14-24-22(27)20-16-30-17(2)25-20/h4-7,16,19H,3,8-15H2,1-2H3,(H,24,27)
• InChIKey: RFPANEUOIFKVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({8-[(2-ethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[8-(2-ethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3940043
• LogD (pH = 7.4): 1.3512875
• Log P: 2.5080438
• 摩尔折射率: 118.73 cm^3
• 极化性: 45.849945 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.74
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5