({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(methyl)[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 831901
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n(cnn1)C)CN(Cc1c(c(OC)ccc1)OCCN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN(Cc1nncn1C)C
• InChI: InChI=1S/C19H29N5O3/c1-22(14-18-21-20-15-23(18)2)13-16-5-4-6-17(25-3)19(16)27-12-9-24-7-10-26-11-8-24/h4-6,15H,7-14H2,1-3H3
• InChIKey: BRGCFHZMNGIQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(methyl)[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)(methyl)[(4-methyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.77848184
• LogD (pH = 7.4): 0.30843812
• Log P: 0.34183806
• 摩尔折射率: 106.628 cm^3
• 极化性: 40.40923 Å^3
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.06
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 9