N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 426565
• 分子式: C22H30N8O2
• 平均质量: 438.526
• 单一同位素质量: 438.24917224
• SMILES: c1(n(nnn1)CCC(=O)NC(CCn1c(ncc1)C)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H30N8O2/c1-18-23-9-12-29(18)10-7-20(19-5-3-2-4-6-19)24-22(31)8-11-30-21(25-26-27-30)17-28-13-15-32-16-14-28/h2-6,9,12,20H,7-8,10-11,13-17H2,1H3,(H,24,31)
• InChIKey: VEKGJXFFWDRPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.182408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.90980667
• LogD (pH = 7.4): -0.0909062
• Log P: 0.15469554
• 摩尔折射率: 133.5111 cm^3
• 极化性: 46.136005 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.72
• LOG S: -3.43
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10