2-[benzyl(methyl)amino]-N-(1,4-dioxan-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 362245
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)NCC2OCCOC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC1COCCO1)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-25(16-18-7-3-2-4-8-18)23(13-19-9-5-6-10-20(19)14-23)22(26)24-15-21-17-27-11-12-28-21/h2-10,21H,11-17H2,1H3,(H,24,26)
• InChIKey: DSLUWENJVIXNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-(1,4-dioxan-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-(1,4-dioxan-2-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-(1,4-dioxan-2-ylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.382483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33576202
• LogD (pH = 7.4): 2.1095977
• Log P: 2.9445875
• 摩尔折射率: 109.5796 cm^3
• 极化性: 42.83748 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6