N-(3,3-diphenylpropyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 851506
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(n(nnn1)CCCC(=O)NCCC(c1ccccc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCCC(c1ccccc1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C25H32N6O2/c32-25(12-7-15-31-24(27-28-29-31)20-30-16-18-33-19-17-30)26-14-13-23(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,23H,7,12-20H2,(H,26,32)
• InChIKey: VKQIKFNMFGVNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-(3,3-diphenylpropyl)-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.617014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3994327
• LogD (pH = 7.4): 2.4470491
• Log P: 2.4476912
• 摩尔折射率: 141.3489 cm^3
• 极化性: 49.373714 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 11