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

• ChemBase编号: 549607
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(n(nnn1)CCC(=O)NCC1(c2ccccc2)CCOCC1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H30N6O3/c28-20(6-9-27-19(23-24-25-27)16-26-10-14-30-15-11-26)22-17-21(7-12-29-13-8-21)18-4-2-1-3-5-18/h1-5H,6-17H2,(H,22,28)
• InChIKey: SOZYUCMELULACK-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-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.493811
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16245283
• LogD (pH = 7.4): 0.21340577
• Log P: 0.21409564
• 摩尔折射率: 125.7683 cm^3
• 极化性: 43.459732 Å^3
• 极化表面积: 94.4 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: 0.23
• LOG S: -1.66
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8