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

• ChemBase编号: 775547
• 分子式: C18H24N8O3
• 平均质量: 400.43496
• 单一同位素质量: 400.19713667
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1cc2c(non2)cc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H24N8O3/c1-24(12-14-4-5-15-16(11-14)21-29-20-15)18(27)3-2-6-26-17(19-22-23-26)13-25-7-9-28-10-8-25/h4-5,11H,2-3,6-10,12-13H2,1H3
• InChIKey: MRKYYQBFHQCELG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.18092145
• LogD (pH = 7.4): -0.13330509
• Log P: -0.13266295
• 摩尔折射率: 118.3228 cm^3
• 极化性: 40.638237 Å^3
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.33
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8