N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]benzamide

• ChemBase编号: 549203
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(CCC2OCCCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1nnnc1C)CCC1CCCCO1
• InChI: InChI=1S/C18H25N5O2/c1-14-19-20-21-23(14)13-15-6-8-16(9-7-15)18(24)22(2)11-10-17-5-3-4-12-25-17/h6-9,17H,3-5,10-13H2,1-2H3
• InChIKey: NASXYGROLJNSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]benzamide
• 别名: N-methyl-4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4213587
• LogD (pH = 7.4): 1.4213594
• Log P: 1.4213594
• 摩尔折射率: 109.1808 cm^3
• 极化性: 36.058285 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.95
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6