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

• ChemBase编号: 565436
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N(CCC(c1ccccc1)O)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H30N6O3/c1-24(11-9-18(27)17-6-3-2-4-7-17)20(28)8-5-10-26-19(21-22-23-26)16-25-12-14-29-15-13-25/h2-4,6-7,18,27H,5,8-16H2,1H3
• InChIKey: ZJJBZTXIKWVABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442662
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10131941
• LogD (pH = 7.4): -0.053703014
• Log P: -0.053060845
• 摩尔折射率: 123.0739 cm^3
• 极化性: 42.270264 Å^3
• 极化表面积: 96.61 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: 8
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.62
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 10