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

• ChemBase编号: 845604
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nnn1)CCCC(=O)NC1c2c(CCC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c27-20(21-18-8-3-6-16-5-1-2-7-17(16)18)9-4-10-26-19(22-23-24-26)15-25-11-13-28-14-12-25/h1-2,5,7,18H,3-4,6,8-15H2,(H,21,27)
• InChIKey: FCUGJLOBXWISSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2341727
• LogD (pH = 7.4): 1.2817891
• Log P: 1.2824312
• 摩尔折射率: 119.5311 cm^3
• 极化性: 40.831337 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.55
• LOG S: -2.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7