5-amino-2-ethyl-1-(3-methoxypropyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 705322
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H25N5O2S/c1-4-16-22-15-11-13(20)10-14(18(15)24(16)7-5-8-26-3)19(25)23(2)12-17-21-6-9-27-17/h6,9-11H,4-5,7-8,12,20H2,1-3H3
• InChIKey: CXZYZTUHMIWSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-ethyl-1-(3-methoxypropyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-amino-2-ethyl-3-(3-methoxypropyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-amino-2-ethyl-1-(3-methoxypropyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20907216
• LogD (pH = 7.4): 1.166521
• Log P: 1.2452637
• 摩尔折射率: 107.5619 cm^3
• 极化性: 41.256012 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6