N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 415892
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H24N6O3/c25-18(19-11-16-15-4-2-1-3-14(15)5-8-27-16)13-24-17(20-21-22-24)12-23-6-9-26-10-7-23/h1-4,16H,5-13H2,(H,19,25)
• InChIKey: PAIZQXIUJNMOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.930475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1943043
• LogD (pH = 7.4): -0.17954703
• Log P: -0.17935558
• 摩尔折射率: 111.9182 cm^3
• 极化性: 37.87733 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.36
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6