N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 448522
• 分子式: C24H32N2O5S
• 平均质量: 460.58628
• 单一同位素质量: 460.20319313
• SMILES: n1c(CC(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)csc1C
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cc1csc(n1)C)CC1CCCO1
• InChI: InChI=1S/C24H32N2O5S/c1-17-25-19(13-32-17)10-23(27)26(12-20-5-4-8-30-20)11-18-6-7-21(28-3)22(9-18)31-16-24(2)14-29-15-24/h6-7,9,13,20H,4-5,8,10-12,14-16H2,1-3H3
• InChIKey: IAUFCCFTJFSUHU-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-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4679391
• LogD (pH = 7.4): 2.4692793
• Log P: 2.4692965
• 摩尔折射率: 122.2336 cm^3
• 极化性: 47.767883 Å^3
• 极化表面积: 70.12 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: 1.59
• LOG S: -3.48
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9