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

• ChemBase编号: 831677
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N(CCOc1ccc(cc1)C)C)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C20H30N6O3/c1-17-5-7-18(8-6-17)29-15-10-24(2)20(27)4-3-9-26-19(21-22-23-26)16-25-11-13-28-14-12-25/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: JZPQETBBECLQAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9020537
• LogD (pH = 7.4): 0.94967014
• Log P: 0.95031226
• 摩尔折射率: 123.2268 cm^3
• 极化性: 42.25542 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.15
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 10