benzyl(methyl)({3-[2-(2-methylpropyl)morpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase编号: 316700
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC(OCC2)CC(C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCOC(C1)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-16(2)11-18-15-24(9-10-26-18)21(25)20-12-19(27-22-20)14-23(3)13-17-7-5-4-6-8-17/h4-8,12,16,18H,9-11,13-15H2,1-3H3
• InChIKey: CSMPEQRZCDFSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl)({3-[2-(2-methylpropyl)morpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC传统名: benzyl(methyl)({3-[2-(2-methylpropyl)morpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• 别名: N-benzyl-1-{3-[(2-isobutylmorpholin-4-yl)carbonyl]isoxazol-5-yl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4962052
• LogD (pH = 7.4): 2.897363
• Log P: 3.0596898
• 摩尔折射率: 106.1995 cm^3
• 极化性: 40.492077 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7