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

• ChemBase编号: 673054
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(n(nnn1)CCC(=O)NCc1nc2c(n1C)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H24N8O2/c1-24-15-5-3-2-4-14(15)20-16(24)12-19-18(27)6-7-26-17(21-22-23-26)13-25-8-10-28-11-9-25/h2-5H,6-13H2,1H3,(H,19,27)
• InChIKey: YJCRWOMOXAFCAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392942
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5579747
• LogD (pH = 7.4): -0.4139504
• Log P: -0.41192222
• 摩尔折射率: 115.7285 cm^3
• 极化性: 40.35048 Å^3
• 极化表面积: 102.99 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: 0.02
• LOG S: -3.33
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7