1-methyl-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 371440
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCNC(=O)C1(CC1)C)C
• Canonical SMILES: O=C(C1(C)CC1)NCCn1c(C)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O4S/c1-14-21-16-13-15(28(25,26)22-9-11-27-12-10-22)3-4-17(16)23(14)8-7-20-18(24)19(2)5-6-19/h3-4,13H,5-12H2,1-2H3,(H,20,24)
• InChIKey: LVBJLWYYNVDYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-1-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-methyl-N-{2-[2-methyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-1-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.855772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73815334
• LogD (pH = 7.4): 0.79797727
• Log P: 0.7988006
• 摩尔折射率: 104.6255 cm^3
• 极化性: 42.40981 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -3.2
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5