N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 521224
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H31N7O2/c1-17-4-2-3-5-19(17)18-6-8-26(14-18)9-7-22-21(29)16-28-20(23-24-25-28)15-27-10-12-30-13-11-27/h2-5,18H,6-16H2,1H3,(H,22,29)
• InChIKey: SCRAVYVQSXVXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.279671
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.446135
• LogD (pH = 7.4): -0.6883571
• Log P: 0.48013142
• 摩尔折射率: 128.4502 cm^3
• 极化性: 44.12454 Å^3
• 极化表面积: 88.41 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: 8
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.44
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8