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

• ChemBase编号: 335494
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cccc(c1)OC)CC1CCCO1
• InChI: InChI=1S/C26H33NO6/c1-26(16-31-17-26)18-33-24-12-19(9-10-23(24)30-3)14-27(15-22-8-5-11-32-22)25(28)20-6-4-7-21(13-20)29-2/h4,6-7,9-10,12-13,22H,5,8,11,14-18H2,1-3H3
• InChIKey: DUOMZJFZXYLFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1637518
• LogD (pH = 7.4): 3.1637518
• Log P: 3.1637518
• 摩尔折射率: 125.3683 cm^3
• 极化性: 48.66214 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.49
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 8