2-(2-methoxy-4-methylphenoxymethyl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole

• ChemBase编号: 587575
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CC2N(CC1)CCCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C21H27N3O4/c1-15-6-7-18(19(11-15)26-2)27-14-20-22-17(13-28-20)21(25)24-10-9-23-8-4-3-5-16(23)12-24/h6-7,11,13,16H,3-5,8-10,12,14H2,1-2H3
• InChIKey: FKPIRPMSTBKPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• 别名: 2-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6350643
• LogD (pH = 7.4): 2.1334715
• Log P: 2.3519511
• 摩尔折射率: 105.0367 cm^3
• 极化性: 40.369778 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.88
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5