N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(morpholine-4-carbonyl)pyridin-2-amine

• ChemBase编号: 352432
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1cnc(NCC2Cc3c(OC2)cccc3)cc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H23N3O3/c24-20(23-7-9-25-10-8-23)17-5-6-19(22-13-17)21-12-15-11-16-3-1-2-4-18(16)26-14-15/h1-6,13,15H,7-12,14H2,(H,21,22)
• InChIKey: QYGJWQFTBGKWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(morpholine-4-carbonyl)pyridin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(morpholine-4-carbonyl)pyridin-2-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(morpholin-4-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5634344
• LogD (pH = 7.4): 1.688881
• Log P: 1.6907607
• 摩尔折射率: 100.8267 cm^3
• 极化性: 37.573017 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4