N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 717599
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(19-9-7-17(8-10-19)15-24-11-3-4-12-24)23-14-18-13-20-5-1-2-6-21(20)26-16-18/h1-2,5-10,18H,3-4,11-16H2,(H,23,25)
• InChIKey: OPTZWQCTERFASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.931339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.058521595
• LogD (pH = 7.4): 1.4927769
• Log P: 3.183216
• 摩尔折射率: 104.5888 cm^3
• 极化性: 40.075863 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5