N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 716441
• 分子式: C21H20N2O2S
• 平均质量: 364.4607
• 单一同位素质量: 364.12454889
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C21H20N2O2S/c24-21(19-10-18-5-1-2-6-20(18)25-14-19)23(13-17-7-9-26-15-17)12-16-4-3-8-22-11-16/h1-9,11,15,19H,10,12-14H2
• InChIKey: LGWLLBWLIKOECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2585468
• LogD (pH = 7.4): 3.3297994
• Log P: 3.3308089
• 摩尔折射率: 102.3074 cm^3
• 极化性: 39.46345 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5