(3R)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 748395
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)c1ncccc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H19N5O2/c1-24(12-17-22-18(23-26-17)15-8-4-5-9-20-15)19(25)16-10-13-6-2-3-7-14(13)11-21-16/h2-9,16,21H,10-12H2,1H3/t16-/m1/s1
• InChIKey: KYZFBAZJJHFQLX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23003885
• LogD (pH = 7.4): 1.5088384
• Log P: 2.1286135
• 摩尔折射率: 107.499 cm^3
• 极化性: 37.47427 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.72
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4