5-amino-2-ethyl-1-(3-methoxypropyl)-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 780496
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-18-23-17-11-14(21)10-16(19(17)24(18)8-5-9-26-3)20(25)22-12-15-7-6-13(2)27-15/h6-7,10-11H,4-5,8-9,12,21H2,1-3H3,(H,22,25)
• InChIKey: YCNPZZVPLWOJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.691768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5041247
• LogD (pH = 7.4): 1.4679132
• Log P: 1.5494363
• 摩尔折射率: 105.6704 cm^3
• 极化性: 40.260014 Å^3
• 极化表面积: 95.31 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: 2
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 6