methyl(1,2-oxazol-3-ylmethyl)[(3-{[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 324627
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCC(Oc2cc(CN(Cc3nocc3)C)ccc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1nocc1)C
• InChI: InChI=1S/C27H33N3O6/c1-29(18-21-10-13-35-28-21)17-19-6-5-7-23(14-19)36-22-8-11-30(12-9-22)27(31)20-15-24(32-2)26(34-4)25(16-20)33-3/h5-7,10,13-16,22H,8-9,11-12,17-18H2,1-4H3
• InChIKey: LAAGGIHMFZBNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl)[(3-{[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl)[(3-{[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: (3-isoxazolylmethyl)methyl(3-{[1-(3,4,5-trimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4226121
• LogD (pH = 7.4): 2.4972217
• Log P: 2.5623229
• 摩尔折射率: 136.3787 cm^3
• 极化性: 52.11441 Å^3
• 极化表面积: 86.5 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: 8
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.25
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 7