N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[2-(oxan-4-yl)ethyl]propanamide

• ChemBase编号: 653108
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C(N(CCC1CCOCC1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H28N2O2/c1-16-15-18-5-3-4-6-19(18)22(16)12-8-20(23)21(2)11-7-17-9-13-24-14-10-17/h3-6,15,17H,7-14H2,1-2H3
• InChIKey: KDTRDLPEPKYWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[2-(oxan-4-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methylindol-1-yl)-N-[2-(oxan-4-yl)ethyl]propanamide
• 别名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6390524
• LogD (pH = 7.4): 2.6390526
• Log P: 2.6390526
• 摩尔折射率: 97.562 cm^3
• 极化性: 38.74248 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.47
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6