N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 819758
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(n(nc1C)CCCNC1Cc2c(ccc(c2)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H26N4O/c1-13-20-14(2)22(21-13)10-4-9-19-17-7-5-15-6-8-18(23-3)12-16(15)11-17/h6,8,12,17,19H,4-5,7,9-11H2,1-3H3
• InChIKey: OLMBDRFPXSTCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97896284
• LogD (pH = 7.4): -0.4133413
• Log P: 2.3760197
• 摩尔折射率: 104.202 cm^3
• 极化性: 35.341057 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.73
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6