2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 429111
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H30N6O2/c1-16(2)25(3)13-18-22-23-24-26(18)14-19(27)21-15-20(9-11-28-12-10-20)17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,21,27)
• InChIKey: OBZLWSCYOBESDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2878065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.086032696
• LogD (pH = 7.4): 0.91561085
• Log P: 0.9689663
• 摩尔折射率: 121.1618 cm^3
• 极化性: 41.63202 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: 1.0
• LOG S: -2.18
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7