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

• ChemBase编号: 419534
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: c1(n(nnn1)CCCC(=O)N(CCCC1CCCC1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CCCC1CCCC1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H34N6O2/c1-23(10-4-8-17-6-2-3-7-17)19(26)9-5-11-25-18(20-21-22-25)16-24-12-14-27-15-13-24/h17H,2-16H2,1H3
• InChIKey: WHWPFCJMROFJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2254809
• LogD (pH = 7.4): 1.2730973
• Log P: 1.2737395
• 摩尔折射率: 118.0564 cm^3
• 极化性: 40.532673 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.43
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10