({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[(4-methyl-1,3-benzoxazol-2-yl)methyl]amine

• ChemBase编号: 777707
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c2c(oc1CNCc1c(c(OC)ccc1)OCCN(C)C)cccc2C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-15-7-5-9-17-20(15)23-19(27-17)14-22-13-16-8-6-10-18(25-4)21(16)26-12-11-24(2)3/h5-10,22H,11-14H2,1-4H3
• InChIKey: MURKLPOQDHZUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[(4-methyl-1,3-benzoxazol-2-yl)methyl]amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[(4-methyl-1,3-benzoxazol-2-yl)methyl]amine
• 别名: 2-[2-methoxy-6-({[(4-methyl-1,3-benzoxazol-2-yl)methyl]amino}methyl)phenoxy]-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• Log P: 2.2
• LOG S: -2.76
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 105.8974 cm^3
• 极化性: 42.48896 Å^3
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2776548
• LogD (pH = 7.4): 1.5134393
• Log P: 2.8925772