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

• ChemBase编号: 479020
• 分子式: C28H37NO6
• 平均质量: 483.59648
• 单一同位素质量: 483.26208791
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)CCc1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C28H37NO6/c1-28(18-33-19-28)20-35-26-15-21(10-12-25(26)32-3)16-29(17-23-8-6-14-34-23)27(30)13-11-22-7-4-5-9-24(22)31-2/h4-5,7,9-10,12,15,23H,6,8,11,13-14,16-20H2,1-3H3
• InChIKey: ONVCZVKHHLZZDT-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)-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5884857
• LogD (pH = 7.4): 3.588486
• Log P: 3.588486
• 摩尔折射率: 134.0207 cm^3
• 极化性: 52.554012 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.95
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 10