7-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 405240
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)NCc2cc(CN3CCCC3)ccc2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-8-7-19-12-20(16-28-22(19)13-21)23(26)24-14-17-5-4-6-18(11-17)15-25-9-2-3-10-25/h4-8,11,13,20H,2-3,9-10,12,14-16H2,1H3,(H,24,26)
• InChIKey: TZXYVQYRVRSNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[3-(pyrrolidin-1-ylmethyl)benzyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.35358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30609998
• LogD (pH = 7.4): 1.1402669
• Log P: 3.0094132
• 摩尔折射率: 110.3961 cm^3
• 极化性: 42.801823 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: 2.49
• LOG S: -4.1
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6