3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 482575
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CCNCC2c3c(CCO2)cccc3)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(24-13-10-17-5-1-2-7-19(17)16-24)9-12-23-15-21-20-8-4-3-6-18(20)11-14-26-21/h1-8,21,23H,9-16H2
• InChIKey: JLJMOTFRMIXSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: (3,4-dihydro-1H-isochromen-1-ylmethyl)[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26096493
• LogD (pH = 7.4): 1.3018291
• Log P: 2.704042
• 摩尔折射率: 103.6511 cm^3
• 极化性: 40.228836 Å^3
• 极化表面积: 41.57 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: 2.73
• LOG S: -4.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5