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

• ChemBase编号: 637764
• 分子式: C17H30N6O3
• 平均质量: 366.4585
• 单一同位素质量: 366.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1OCCCC1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H30N6O3/c1-21(13-15-5-2-3-10-26-15)17(24)6-4-7-23-16(18-19-20-23)14-22-8-11-25-12-9-22/h15H,2-14H2,1H3
• InChIKey: YNVJUWGLOYDBQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.39225963
• LogD (pH = 7.4): -0.3446432
• Log P: -0.34400105
• 摩尔折射率: 110.4891 cm^3
• 极化性: 37.587456 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.35
• LOG S: 0.14
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8