[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 524324
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(coc1)CN(Cc1cc2c(cc1C)OCCO2)Cc1ncoc1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C18H19N3O4/c1-13-4-17-18(25-3-2-24-17)5-14(13)6-21(7-15-9-22-11-19-15)8-16-10-23-12-20-16/h4-5,9-12H,2-3,6-8H2,1H3
• InChIKey: CXABFMOAWOWZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.361732
• LogD (pH = 7.4): 1.4358377
• Log P: 1.4368693
• 摩尔折射率: 90.1989 cm^3
• 极化性: 34.63049 Å^3
• 极化表面积: 73.76 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: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.05
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 6