4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,4-oxazepan-4-yl)butan-1-one

• ChemBase编号: 661030
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: c1(n(nnn1)CCCC(=O)N1CCCOCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H26N6O3/c22-15(20-4-2-9-23-12-8-20)3-1-5-21-14(16-17-18-21)13-19-6-10-24-11-7-19/h1-13H2
• InChIKey: ZYJBDWFDWFNIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,4-oxazepan-4-yl)butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(1,4-oxazepan-4-yl)butan-1-one
• 别名: 4-{4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanoyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4139581
• LogD (pH = 7.4): -1.3663416
• Log P: -1.3656995
• 摩尔折射率: 101.5733 cm^3
• 极化性: 33.928307 Å^3
• 极化表面积: 85.61 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: 7
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.29
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6