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

• ChemBase编号: 753027
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-23(17-8-4-6-15-5-2-3-7-16(15)17)19(26)14-25-18(20-21-22-25)13-24-9-11-27-12-10-24/h2-3,5,7,17H,4,6,8-14H2,1H3
• InChIKey: REOIULWSNJBVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9654848
• LogD (pH = 7.4): 0.9802419
• Log P: 0.98043334
• 摩尔折射率: 114.9734 cm^3
• 极化性: 38.99433 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.55
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5