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

• ChemBase编号: 830365
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)NCc2cc(N3CCCC3)ccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-9-5-7-17-13-18(15-27-21(17)20)22(25)23-14-16-6-4-8-19(12-16)24-10-2-3-11-24/h4-9,12,18H,2-3,10-11,13-15H2,1H3,(H,23,25)
• InChIKey: VPGIPLBGPZUDTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.371948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.082643
• LogD (pH = 7.4): 3.1747499
• Log P: 3.1760604
• 摩尔折射率: 106.282 cm^3
• 极化性: 40.575916 Å^3
• 极化表面积: 50.8 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: 2.74
• LOG S: -4.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5