3-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 544253
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H23N3O/c1-23(19-12-6-8-16-7-2-3-9-17(16)19)21(25)13-14-24-15-22-18-10-4-5-11-20(18)24/h2-5,7,9-11,15,19H,6,8,12-14H2,1H3
• InChIKey: VDLUQPWPGCECAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2477212
• LogD (pH = 7.4): 3.5455403
• Log P: 3.5518517
• 摩尔折射率: 99.0592 cm^3
• 极化性: 39.411236 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4