N-methyl-3-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]propanamide

• ChemBase编号: 543953
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(CCN(CC1Cc2c(OCC1)cccc2)C)NC
• Canonical SMILES: CNC(=O)CCN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C16H24N2O2/c1-17-16(19)7-9-18(2)12-13-8-10-20-15-6-4-3-5-14(15)11-13/h3-6,13H,7-12H2,1-2H3,(H,17,19)
• InChIKey: UYKXAXYCDQEFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]propanamide
• IUPAC传统名: N-methyl-3-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.919688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9241964
• LogD (pH = 7.4): -0.8568434
• Log P: 1.5133706
• 摩尔折射率: 80.6628 cm^3
• 极化性: 31.349033 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: 1.87
• LOG S: -2.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5