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

• ChemBase编号: 567549
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(n(nnn1)CCC(=O)N(CCCC1CCCC1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CCCC1CCCC1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H32N6O2/c1-22(9-4-7-16-5-2-3-6-16)18(25)8-10-24-17(19-20-21-24)15-23-11-13-26-14-12-23/h16H,2-15H2,1H3
• InChIKey: BMHFOUJZUXRVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-(3-cyclopentylpropyl)-N-methyl-3-[5-(4-morpholinylmethyl)-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): 0.93343544
• LogD (pH = 7.4): 0.9843884
• Log P: 0.9850782
• 摩尔折射率: 113.3014 cm^3
• 极化性: 38.69696 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -0.98
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9