methyl[(2-methyl-1,3-oxazol-4-yl)methyl](quinolin-2-ylmethyl)amine

• ChemBase编号: 666421
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: n1c(coc1C)CN(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H17N3O/c1-12-17-15(11-20-12)10-19(2)9-14-8-7-13-5-3-4-6-16(13)18-14/h3-8,11H,9-10H2,1-2H3
• InChIKey: BEXZTDLZCMZXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl](quinolin-2-ylmethyl)amine
• IUPAC传统名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl](quinolin-2-ylmethyl)amine
• 别名: N-methyl-1-(2-methyl-1,3-oxazol-4-yl)-N-(quinolin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5991557
• LogD (pH = 7.4): 2.015662
• Log P: 2.0246704
• 摩尔折射率: 77.2403 cm^3
• 极化性: 31.35399 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.57
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4