N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 715024
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(NCc1cc2c(OCCC2)cc1)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H24N2O2/c24-21(17-6-4-16(5-7-17)19-9-10-22-14-19)23-13-15-3-8-20-18(12-15)2-1-11-25-20/h3-8,12,19,22H,1-2,9-11,13-14H2,(H,23,24)
• InChIKey: PSPMVWAGATXLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(pyrrolidin-3-yl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.135571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40180463
• LogD (pH = 7.4): -0.21709913
• Log P: 2.8372712
• 摩尔折射率: 99.7625 cm^3
• 极化性: 38.074818 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.24
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4