N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 686892
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(CC(=O)N(C2CC2)Cc2cc(OC3CCCCCC3)c(cc2)OC)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)Cc1c(C)noc1C)C1CC1
• InChI: InChI=1S/C25H34N2O4/c1-17-22(18(2)31-26-17)15-25(28)27(20-11-12-20)16-19-10-13-23(29-3)24(14-19)30-21-8-6-4-5-7-9-21/h10,13-14,20-21H,4-9,11-12,15-16H2,1-3H3
• InChIKey: NWFAYPAZLCNACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.065367
• LogD (pH = 7.4): 4.0654144
• Log P: 4.065415
• 摩尔折射率: 120.5298 cm^3
• 极化性: 46.316933 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.54
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7