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

• ChemBase编号: 403574
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nnn1)CCC(=O)N(C1c2c(CCC1)cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-24(18-8-4-6-16-5-2-3-7-17(16)18)20(27)9-10-26-19(21-22-23-26)15-25-11-13-28-14-12-25/h2-3,5,7,18H,4,6,8-15H2,1H3
• InChIKey: MQSYAVGXBXRYKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1658033
• LogD (pH = 7.4): 1.2167562
• Log P: 1.2174461
• 摩尔折射率: 119.6728 cm^3
• 极化性: 40.831295 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -0.88
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6