N-[2-(3-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 576298
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: c1(n(nnn1)CCC(=O)NCCc1cc(Cl)ccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN6O2/c18-15-3-1-2-14(12-15)4-6-19-17(25)5-7-24-16(20-21-22-24)13-23-8-10-26-11-9-23/h1-3,12H,4-11,13H2,(H,19,25)
• InChIKey: VJGHZSTZMGDQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.7866125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8460402
• LogD (pH = 7.4): 0.8969931
• Log P: 0.89768296
• 摩尔折射率: 112.1541 cm^3
• 极化性: 38.027164 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.23
• LOG S: -2.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8