N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 530916
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-21(18-14-17-7-2-4-10-20(17)25-15-18)22-11-13-23-12-5-8-16-6-1-3-9-19(16)23/h1-4,6-7,9-10,18H,5,8,11-15H2,(H,22,24)
• InChIKey: VYQRVCBDUZBQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• 极化性: 37.9875 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.709405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4427545
• LogD (pH = 7.4): 3.489016
• Log P: 3.489639
• 摩尔折射率: 99.6648 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.57