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

• ChemBase编号: 836559
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-5-8-19-13-20(16-28-22(19)21)23(26)24-14-17-6-4-7-18(12-17)15-25-10-2-3-11-25/h4-9,12,20H,2-3,10-11,13-16H2,1H3,(H,24,26)
• InChIKey: KJVAFUMRGNZDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[3-(1-pyrrolidinylmethyl)benzyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.363865
• 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: 42.80337 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: 2.52
• LOG S: -4.13
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6