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

• ChemBase编号: 518524
• 分子式: C21H31NO5
• 平均质量: 377.47454
• 单一同位素质量: 377.2202231
• SMILES: N(C(=O)CC)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: CCC(=O)N(Cc1ccc(c(c1)OCC1(C)COC1)OC)CC1CCCO1
• InChI: InChI=1S/C21H31NO5/c1-4-20(23)22(12-17-6-5-9-26-17)11-16-7-8-18(24-3)19(10-16)27-15-21(2)13-25-14-21/h7-8,10,17H,4-6,9,11-15H2,1-3H3
• InChIKey: QCDDBICGZFHCDN-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)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-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): 2.1677845
• LogD (pH = 7.4): 2.1677845
• Log P: 2.1677845
• 摩尔折射率: 102.8615 cm^3
• 极化性: 40.453167 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: 1.71
• LOG S: -2.0
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7