N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 538796
• 分子式: C22H33NO5
• 平均质量: 391.50112
• 单一同位素质量: 391.23587316
• SMILES: N(C(=O)C(C)C)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)C(C)C)CC1CCCO1
• InChI: InChI=1S/C22H33NO5/c1-16(2)21(24)23(12-18-6-5-9-27-18)11-17-7-8-19(25-4)20(10-17)28-15-22(3)13-26-14-22/h7-8,10,16,18H,5-6,9,11-15H2,1-4H3
• InChIKey: GKWFEDBJESRCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7107706
• LogD (pH = 7.4): 2.7107708
• Log P: 2.7107708
• 摩尔折射率: 107.436 cm^3
• 极化性: 42.290676 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.6
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7