2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 467916
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(N1CCCC1)c1cc(ncc1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)CC1COc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C20H22N2O2/c23-20(22-9-3-4-10-22)17-7-8-21-18(13-17)12-15-11-16-5-1-2-6-19(16)24-14-15/h1-2,5-8,13,15H,3-4,9-12,14H2
• InChIKey: WJQMQWYLFFJSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5954728
• LogD (pH = 7.4): 2.6033096
• Log P: 2.6034107
• 摩尔折射率: 93.4315 cm^3
• 极化性: 35.652767 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.4
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3