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

• ChemBase编号: 379139
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1cocc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cocc1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H22N6O3/c1-19(10-13-3-7-24-12-13)15(22)2-4-21-14(16-17-18-21)11-20-5-8-23-9-6-20/h3,7,12H,2,4-6,8-11H2,1H3
• InChIKey: KIVYXRXBGOIPGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6827441
• LogD (pH = 7.4): -0.6317912
• Log P: -0.6311013
• 摩尔折射率: 100.0044 cm^3
• 极化性: 33.057827 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.39
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7