N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 509246
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: O1c2c(CC(C1)CNC(=O)c1ccc(CN3CCCC3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-6-4-5-20-13-18(16-28-22(20)21)14-24-23(26)19-9-7-17(8-10-19)15-25-11-2-3-12-25/h4-10,18H,2-3,11-16H2,1H3,(H,24,26)
• InChIKey: GGKXRMORWXEFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.931339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21619286
• LogD (pH = 7.4): 1.3351057
• Log P: 3.025545
• 摩尔折射率: 111.052 cm^3
• 极化性: 42.586502 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6