N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 356020
• 分子式: C18H19NO3S
• 平均质量: 329.41336
• 单一同位素质量: 329.10856447
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1csc2c1CCCC2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H19NO3S/c20-18(14-11-23-17-8-4-1-5-13(14)17)19-9-12-10-21-15-6-2-3-7-16(15)22-12/h2-3,6-7,11-12H,1,4-5,8-10H2,(H,19,20)
• InChIKey: ICMBWCKXQJZFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.256996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.787318
• LogD (pH = 7.4): 3.7873182
• Log P: 3.7873182
• 摩尔折射率: 89.2758 cm^3
• 极化性: 34.062717 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.92
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3