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

• ChemBase编号: 481924
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1c2c(ccc1)cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H28N6O2/c1-26(16-19-8-4-7-18-6-2-3-9-20(18)19)22(29)10-5-11-28-21(23-24-25-28)17-27-12-14-30-15-13-27/h2-4,6-9H,5,10-17H2,1H3
• InChIKey: JFNCIUUDJWNBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4585326
• LogD (pH = 7.4): 1.5061489
• Log P: 1.5067911
• 摩尔折射率: 128.6962 cm^3
• 极化性: 45.437138 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.51
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8