N-ethyl-N-(2-methylprop-2-en-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 417375
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(nnn1)CCCC(=O)N(CC(=C)C)CC)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2)CC(=C)C
• InChI: InChI=1S/C21H30N6O/c1-4-26(14-17(2)3)21(28)10-7-12-27-20(22-23-24-27)16-25-13-11-18-8-5-6-9-19(18)15-25/h5-6,8-9H,2,4,7,10-16H2,1,3H3
• InChIKey: RGQHHYVAOLNGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.652959
• LogD (pH = 7.4): 1.9772322
• Log P: 2.1071224
• 摩尔折射率: 124.6744 cm^3
• 极化性: 42.449467 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8