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

• ChemBase编号: 414379
• 分子式: C29H34N2O5S
• 平均质量: 522.65566
• 单一同位素质量: 522.2188432
• SMILES: n1c(scc1CC(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)Cc1csc(n1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C29H34N2O5S/c1-29(18-34-19-29)20-36-26-13-21(10-11-25(26)33-2)15-31(16-24-9-6-12-35-24)27(32)14-23-17-37-28(30-23)22-7-4-3-5-8-22/h3-5,7-8,10-11,13,17,24H,6,9,12,14-16,18-20H2,1-2H3
• InChIKey: JHEXNQCHJDJGOW-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)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-(2-phenyl-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): 4.3708525
• LogD (pH = 7.4): 4.371
• Log P: 4.3710017
• 摩尔折射率: 152.8945 cm^3
• 极化性: 56.24338 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.12
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 10