1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 646576
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H23N5O3/c1-15-17-7-3-4-8-18(17)24-19(15)12-27(2)23(29)20-13-28(26-25-20)11-16-14-30-21-9-5-6-10-22(21)31-16/h3-10,13,16,24H,11-12,14H2,1-2H3
• InChIKey: XTRAYYQYVIVRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.756239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3353508
• LogD (pH = 7.4): 3.335351
• Log P: 3.335351
• 摩尔折射率: 127.1526 cm^3
• 极化性: 45.005642 Å^3
• 极化表面积: 85.27 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.83
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5