N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 699991
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N2O3S/c1-21(11-13-12-23-15-6-2-3-7-16(15)24-13)19(22)18-9-8-17(25-18)14-5-4-10-20-14/h2-3,6-9,13-14,20H,4-5,10-12H2,1H3
• InChIKey: PGOFYIDTYIFXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4483226
• LogD (pH = 7.4): 0.69373083
• Log P: 2.715093
• 摩尔折射率: 96.7796 cm^3
• 极化性: 37.593513 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4