1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 318615
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H29N3O4/c1-16-5-6-20(21(13-16)27-2)28-15-18-14-19(23-29-18)22(26)25-11-7-17(8-12-25)24-9-3-4-10-24/h5-6,13-14,17H,3-4,7-12,15H2,1-2H3
• InChIKey: YFHYWRCTGUDHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1065798
• LogD (pH = 7.4): 0.117364235
• Log P: 2.2967906
• 摩尔折射率: 111.4496 cm^3
• 极化性: 42.210133 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5