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

• ChemBase编号: 398247
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n(nnn1)CCC(=O)NCC1(c2ccccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-20(22-17-21(9-4-5-10-21)18-6-2-1-3-7-18)8-11-27-19(23-24-25-27)16-26-12-14-29-15-13-26/h1-3,6-7H,4-5,8-17H2,(H,22,28)
• InChIKey: MECGBHLCUNFSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4103806
• LogD (pH = 7.4): 1.4613335
• Log P: 1.4620234
• 摩尔折射率: 123.6188 cm^3
• 极化性: 42.747116 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: 2.07
• LOG S: -2.34
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8