N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 781613
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(C2c3c(CCC2)cccc3)C)cc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H21N5O/c1-24(19-8-4-6-16-5-2-3-7-18(16)19)20(26)13-15-9-11-17(12-10-15)25-14-21-22-23-25/h2-3,5,7,9-12,14,19H,4,6,8,13H2,1H3
• InChIKey: VEHUTJZOEJISPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0020938
• LogD (pH = 7.4): 3.002094
• Log P: 3.002094
• 摩尔折射率: 102.7105 cm^3
• 极化性: 38.539055 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4