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

• ChemBase编号: 334010
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H27N3O4/c1-26-19-6-2-3-7-20(19)27-15-17-14-18(22-28-17)21(25)24-12-8-16(9-13-24)23-10-4-5-11-23/h2-3,6-7,14,16H,4-5,8-13,15H2,1H3
• InChIKey: JVQDKRABOZECMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-({5-[(2-methoxyphenoxy)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): -1.6200012
• LogD (pH = 7.4): -0.39605716
• Log P: 1.7833693
• 摩尔折射率: 106.4084 cm^3
• 极化性: 40.449722 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: 1.13
• LOG S: -2.6
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5