methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 392402
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1n(cc(n1)CN(Cc1noc2c1CCCC2)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22(13-17-16-9-5-6-10-18(16)24-20-17)11-14-12-23(21-19-14)15-7-3-2-4-8-15/h2-4,7-8,12H,5-6,9-11,13H2,1H3
• InChIKey: DAXCPLDNBQHPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(1-phenyl-1H-1,2,3-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9509332
• LogD (pH = 7.4): 3.085873
• Log P: 3.0878954
• 摩尔折射率: 93.8433 cm^3
• 极化性: 35.627693 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.1
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5