3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase编号: 543526
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1nc2c(n1CCC(=O)N(CC1N(Cc3c(C1)cccc3)C)C)cccc2
• Canonical SMILES: CN(C(=O)CCn1nnc2c1cccc2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H25N5O/c1-24-14-17-8-4-3-7-16(17)13-18(24)15-25(2)21(27)11-12-26-20-10-6-5-9-19(20)22-23-26/h3-10,18H,11-15H2,1-2H3
• InChIKey: RJGXRFBDJZOWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2904344
• LogD (pH = 7.4): 2.0333798
• Log P: 2.623137
• 摩尔折射率: 117.2852 cm^3
• 极化性: 41.95801 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5